├── .gitignore ├── README.md ├── __init__.py ├── __init__.pyc ├── attributes ├── __init__.py ├── __init__.pyc └── generators │ ├── __init__.py │ ├── __init__.pyc │ ├── composition │ ├── APEAttributeGenerator.py │ ├── ChargeDependentAttributeGenerator.py │ ├── ChargeDependentAttributeGenerator.pyc │ ├── ElementFractionAttributeGenerator.py │ ├── ElementFractionAttributeGenerator.pyc │ ├── ElementPairPropertyAttributeGenerator.py │ ├── ElementalPropertyAttributeGenerator.py │ ├── ElementalPropertyAttributeGenerator.pyc │ ├── GCLPAttributeGenerator.py │ ├── IonicCompoundProximityAttributeGenerator.py │ ├── IonicCompoundProximityAttributeGenerator.pyc │ ├── IonicityAttributeGenerator.py │ ├── IonicityAttributeGenerator.pyc │ ├── MeredigAttributeGenerator.py │ ├── StoichiometricAttributeGenerator.py │ ├── StoichiometricAttributeGenerator.pyc │ ├── ValenceShellAttributeGenerator.py │ ├── ValenceShellAttributeGenerator.pyc │ ├── YangOmegaAttributeGenerator.py │ ├── YangOmegaAttributeGenerator.pyc │ ├── __init__.py │ └── __init__.pyc │ └── crystal │ ├── APRDFAttributeGenerator.py │ ├── ChemicalOrderingAttributeGenerator.py │ ├── CoordinationNumberAttributeGenerator.py │ ├── CoulombMatrixAttributeGenerator.py │ ├── EffectiveCoordinationNumberAttributeGenerator.py │ ├── LatticeSimilarityAttributeGenerator.py │ ├── LocalPropertyDifferenceAttributeGenerator.py │ ├── LocalPropertyVarianceAttributeGenerator.py │ ├── PRDFAttributeGenerator.py │ ├── PackingEfficiencyAttributeGenerator.py │ ├── StructuralHeterogeneityAttributeGenerator.py │ └── __init__.py ├── data ├── __init__.py ├── __init__.pyc ├── materials │ ├── CompositionEntry.py │ ├── CompositionEntry.pyc │ ├── CrystalStructureEntry.py │ ├── __init__.py │ ├── __init__.pyc │ └── util │ │ ├── GCLPCalculator.py │ │ ├── LookUpData.py │ │ ├── LookUpData.pyc │ │ ├── __init__.py │ │ └── __init__.pyc └── utilities │ ├── __init__.py │ ├── __init__.pyc │ ├── filters │ ├── CompositionDistanceFilter.py │ ├── CompositionDistanceFilter.pyc │ ├── __init__.py │ └── __init__.pyc │ └── generators │ ├── PhaseDiagramCompositionEntryGenerator.py │ ├── PhaseDiagramCompositionEntryGenerator.pyc │ ├── __init__.py │ └── __init__.pyc ├── lookup-data ├── Abbreviation.table ├── AtomicVolume.table ├── AtomicWeight.table ├── BoilingT.table ├── BoilingTemp.table ├── BulkModulus.table ├── Column.table ├── CovalentRadius.table ├── Density.table ├── DipolePolarizability.table ├── ElectronAffinity.table ├── Electronegativity.table ├── FirstIonizationEnergy.table ├── FusionEnthalpy.table ├── GSbandgap.table ├── GSenergy_pa.table ├── GSestBCClatcnt.table ├── GSestFCClatcnt.table ├── GSmagmom.table ├── GSvolume_pa.table ├── HHIp.table ├── HHIr.table ├── HeatCapacityMass.table ├── HeatCapacityMolar.table ├── HeatFusion.table ├── ICSDVolume.table ├── IonizationEnergies.table ├── IsAlkali.table ├── IsDBlock.table ├── IsFBlock.table ├── IsMetal.table ├── IsMetalloid.table ├── IsNonmetal.table ├── MeltingT.table ├── MendeleevNumber.table ├── MiracleRadius.table ├── NUnfilled.table ├── NValance.table ├── NdUnfilled.table ├── NdValence.table ├── NfUnfilled.table ├── NfValence.table ├── NpUnfilled.table ├── NpValence.table ├── NsUnfilled.table ├── NsValence.table ├── Number.table ├── OxidationStates.table ├── Polarizability.table ├── README.txt ├── Row.table ├── ShearModulus.table ├── SpaceGroupNumber.table ├── ZungerPP-r_d.table ├── ZungerPP-r_p.table ├── ZungerPP-r_pi.table ├── ZungerPP-r_s.table ├── ZungerPP-r_sigma.table ├── n_ws^third.table ├── pair │ ├── B2BondLength.table │ ├── B2Volume.table │ ├── MiedemaLiquidDeltaHf.table │ └── README.txt └── phi.table ├── models ├── __init__.py └── regression │ ├── __init__.py │ └── crystal │ ├── CoulombSineMatrixRegression.py │ ├── PRDFRegression.py │ └── __init__.py ├── test ├── __init__.py ├── attributes │ ├── __init__.py │ └── generators │ │ ├── __init__.py │ │ ├── composition │ │ ├── __init__.py │ │ ├── testAPEAttributeGenerator.py │ │ ├── testChargeDependentAttributeGenerator.py │ │ ├── testElementFractionAttributeGenerator.py │ │ ├── testElementPairPropertyAttributeGenerator.py │ │ ├── testElementalPropertyAttributeGenerator.py │ │ ├── testGCLPAttributeGenerator.py │ │ ├── testIonicCompoundProximityAttributeGenerator.py │ │ ├── testIonicityAttributeGenerator.py │ │ ├── testMeredigAttributeGenerator.py │ │ ├── testStoichiometricAttributeGenerator.py │ │ ├── testValenceShellAttributeGenerator.py │ │ └── testYangOmegaAttributeGenerator.py │ │ └── crystal │ │ ├── __init__.py │ │ ├── testAPRDFAttributeGenerator.py │ │ ├── testChemicalOrderingAttributeGenerator.py │ │ ├── testCoordinationNumberAttributeGenerator.py │ │ ├── testCoulombMatrixAttributeGenerator.py │ │ ├── testEffectiveCoordinationNumberAttributeGenerator.py │ │ ├── testLatticeSimilarityAttributeGenerator.py │ │ ├── testLocalPropertyDifferenceAttributeGenerator.py │ │ ├── testLocalPropertyVarianceAttributeGenerator.py │ │ ├── testPRDFAttributeGenerator.py │ │ ├── testPackingEfficiencyAttributeGenerator.py │ │ └── testStructuralHeterogeneityAttributeGenerator.py ├── data │ ├── __init__.py │ ├── materials │ │ ├── __init__.py │ │ ├── testAtomicStructureEntry.py │ │ ├── testCompositionEntry.py │ │ └── util │ │ │ ├── __init__.py │ │ │ └── testGCLPCalculator.py │ └── utilities │ │ ├── __init__.py │ │ ├── filters │ │ ├── __init__.py │ │ └── testCompositionDistanceFilter.py │ │ └── generators │ │ ├── __init__.py │ │ └── testPhaseDiagramCompositionEntryGenerator.py ├── models │ ├── __init__.py │ └── regression │ │ ├── __init__.py │ │ └── crystal │ │ ├── __init__.py │ │ ├── testCoulombSineMatrixRegression.py │ │ └── testPRDFRegression.py ├── test-files │ ├── 1001-N1Y1.vasp │ ├── 1004-C1.vasp │ ├── 11375-C2N1.vasp │ ├── 12012-Ge2Ru2Tb1.vasp │ ├── 1214-Zr1.vasp │ ├── 1565-Sc1.vasp │ ├── 16234-O2Si1.vasp │ ├── 3315-Ge2Os2Th1.vasp │ ├── 3778-Sr1Zn2.vasp │ ├── 393-Ta1.vasp │ ├── 399-Si1.vasp │ ├── 4746-Cd1Cu4Er1.vasp │ ├── 478-Li1.vasp │ ├── 592-Ho1.vasp │ ├── 673-B1.vasp │ ├── 7823-Hg2K1.vasp │ ├── 8379-Ag2Pr1Si2.vasp │ ├── 846-C1.vasp │ ├── small_set_comp.txt │ └── small_set_delta_e.txt ├── utility │ ├── __init__.py │ ├── testEqualSumCombinations.py │ └── tools │ │ ├── __init__.py │ │ ├── testIonicCompoundFinder.py │ │ └── testOxidationStateGuesser.py └── vassal │ ├── __init__.py │ ├── analysis │ ├── __init__.py │ ├── testAPRDFAnalysis.py │ ├── testPairDistanceAnalysis.py │ ├── testVoronoiCellBasedAnalysis.py │ └── voronoi │ │ ├── __init__.py │ │ ├── testVoronoiCell.py │ │ ├── testVoronoiEdge.py │ │ ├── testVoronoiFace.py │ │ ├── testVoronoiTessellationCalculator.py │ │ └── testVoronoiVertex.py │ ├── data │ ├── __init__.py │ └── testCell.py │ ├── io │ ├── __init__.py │ └── testVASP5IO.py │ └── util │ ├── __init__.py │ └── testVectorCombinationComputer.py ├── utility ├── EqualSumCombinations.py ├── EqualSumCombinations.pyc ├── __init__.py ├── __init__.pyc └── tools │ ├── IonicCompoundFinder.py │ ├── IonicCompoundFinder.pyc │ ├── OxidationStateGuesser.py │ ├── OxidationStateGuesser.pyc │ ├── __init__.py │ └── __init__.pyc └── vassal ├── __init__.py ├── __init__.pyc ├── analysis ├── APRDFAnalysis.py ├── PairDistanceAnalysis.py ├── VoronoiCellBasedAnalysis.py ├── __init__.py └── voronoi │ ├── VoronoiCell.py │ ├── VoronoiEdge.py │ ├── VoronoiFace.py │ ├── VoronoiTessellationCalculator.py │ ├── VoronoiVertex.py │ └── __init__.py ├── data ├── Atom.py ├── AtomImage.py ├── Cell.py └── __init__.py ├── geometry ├── Line.py ├── Plane.py └── __init__.py ├── io ├── VASP5IO.py ├── __init__.py └── __init__.pyc └── util ├── VectorCombinationComputer.py └── __init__.py /.gitignore: -------------------------------------------------------------------------------- 1 | .idea/* 2 | use_cases/* 3 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 |

Python version of Magpie attribute generators

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Magpie is an open-source software written in java for applying machine learning to predict properties of materials. It is being developed and maintained as part of the Open Quantum Materials Database (OQMD) at the Wolverton group in Northwestern University. Since a python version of it was useful for my research, I decided to convert all the attribute generator classes and related helper classes from java. I think this could be a useful tool for materials researchers as it provides easier access to the plethora of machine learning libraries written in python.

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The latest version of Magpie can be found here: https://bitbucket.org/wolverton/magpie.

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Magpie citation: L. Ward, A. Agrawal, A. Choudhary, and C. Wolverton, "A general-purpose machine learning framework for predicting properties of inorganic materials," npj Computational Materials, vol. 2, no. 1, Aug. 2016.

7 | -------------------------------------------------------------------------------- /__init__.py: -------------------------------------------------------------------------------- 1 | from attributes.generators.composition.APEAttributeGenerator import \ 2 | APEAttributeGenerator 3 | from attributes.generators.composition.ChargeDependentAttributeGenerator \ 4 | import ChargeDependentAttributeGenerator 5 | from attributes.generators.composition.ElementalPropertyAttributeGenerator \ 6 | import ElementalPropertyAttributeGenerator 7 | from attributes.generators.composition.ElementFractionAttributeGenerator \ 8 | import ElementFractionAttributeGenerator 9 | from attributes.generators.composition.ElementPairPropertyAttributeGenerator \ 10 | import ElementPairPropertyAttributeGenerator 11 | from attributes.generators.composition.GCLPAttributeGenerator import \ 12 | GCLPAttributeGenerator 13 | from attributes.generators.composition\ 14 | .IonicCompoundProximityAttributeGenerator import \ 15 | IonicCompoundProximityAttributeGenerator 16 | from attributes.generators.composition.IonicityAttributeGenerator import \ 17 | IonicityAttributeGenerator 18 | from attributes.generators.composition.MeredigAttributeGenerator import \ 19 | MeredigAttributeGenerator 20 | from attributes.generators.composition.StoichiometricAttributeGenerator \ 21 | import StoichiometricAttributeGenerator 22 | from attributes.generators.composition.ValenceShellAttributeGenerator import \ 23 | ValenceShellAttributeGenerator 24 | from attributes.generators.composition.YangOmegaAttributeGenerator import \ 25 | YangOmegaAttributeGenerator 26 | from attributes.generators.crystal.APRDFAttributeGenerator import \ 27 | APRDFAttributeGenerator 28 | from attributes.generators.crystal.ChemicalOrderingAttributeGenerator import \ 29 | ChemicalOrderingAttributeGenerator 30 | from attributes.generators.crystal.CoordinationNumberAttributeGenerator \ 31 | import CoordinationNumberAttributeGenerator 32 | from attributes.generators.crystal.CoulombMatrixAttributeGenerator import \ 33 | CoulombMatrixAttributeGenerator 34 | from attributes.generators.crystal\ 35 | .EffectiveCoordinationNumberAttributeGenerator import \ 36 | EffectiveCoordinationNumberAttributeGenerator 37 | from attributes.generators.crystal.LatticeSimilarityAttributeGenerator import\ 38 | LatticeSimilarityAttributeGenerator 39 | from attributes.generators.crystal.LocalPropertyDifferenceAttributeGenerator \ 40 | import LocalPropertyDifferenceAttributeGenerator 41 | from attributes.generators.crystal.LocalPropertyVarianceAttributeGenerator \ 42 | import LocalPropertyVarianceAttributeGenerator 43 | from attributes.generators.crystal.PackingEfficiencyAttributeGenerator import\ 44 | PackingEfficiencyAttributeGenerator 45 | from attributes.generators.crystal.PRDFAttributeGenerator import \ 46 | PRDFAttributeGenerator 47 | from attributes.generators.crystal.StructuralHeterogeneityAttributeGenerator \ 48 | import StructuralHeterogeneityAttributeGenerator 49 | 50 | from data.materials.CompositionEntry import CompositionEntry 51 | from data.materials.CrystalStructureEntry import CrystalStructureEntry 52 | 53 | __all__ = ["attributes", "data", "models", "test", "utility", "vassal"] -------------------------------------------------------------------------------- /__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/__init__.pyc -------------------------------------------------------------------------------- /attributes/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["generators"] -------------------------------------------------------------------------------- /attributes/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/__init__.pyc -------------------------------------------------------------------------------- /attributes/generators/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["composition", "crystal"] -------------------------------------------------------------------------------- /attributes/generators/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/__init__.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/ChargeDependentAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/ChargeDependentAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/ElementFractionAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import types 2 | import pandas as pd 3 | from ....data.materials.CompositionEntry import CompositionEntry 4 | from ....data.materials.util.LookUpData import LookUpData 5 | 6 | class ElementFractionAttributeGenerator: 7 | """Class to set the element fractions as the features of materials. 8 | """ 9 | 10 | def generate_features(self, entries): 11 | """ 12 | Function to generate features as mentioned in the class description. 13 | 14 | Parameters 15 | ---------- 16 | entries : array-like 17 | Compositions for which features are to be generated. A list of 18 | CompositionEntry's. 19 | 20 | Returns 21 | ---------- 22 | features : DataFrame 23 | Features for the given entries. Pandas data frame containing the 24 | names and values of the descriptors. 25 | 26 | Raises 27 | ------ 28 | ValueError 29 | If input is not of type list. 30 | If items in the list are not CompositionEntry instances. 31 | 32 | """ 33 | 34 | # Initialize lists of feature values and headers for pandas data frame. 35 | feat_values = [] 36 | feat_headers = [] 37 | 38 | # Raise exception if input argument is not of type list of 39 | # CompositionEntry's. 40 | if (type(entries) is not types.ListType): 41 | raise ValueError("Argument should be of type list of " 42 | "CompositionEntry's") 43 | elif (entries and not isinstance(entries[0], CompositionEntry)): 44 | raise ValueError("Argument should be of type list of " 45 | "CompositionEntry's") 46 | 47 | # Insert feature headers here. 48 | for elem in LookUpData.element_names: 49 | feat_headers.append("X_"+elem) 50 | 51 | # Insert feature values here. 52 | for entry in entries: 53 | tmp_list = [] 54 | elem_ids = entry.get_element_ids() 55 | elem_fracs = entry.get_element_fractions() 56 | for elem in range(len(LookUpData.element_names)): 57 | if elem in elem_ids: 58 | idx = elem_ids.index(elem) 59 | tmp_list.append(elem_fracs[idx]) 60 | else: 61 | tmp_list.append(0.0) 62 | feat_values.append(tmp_list) 63 | 64 | features = pd.DataFrame(feat_values, columns=feat_headers) 65 | return features -------------------------------------------------------------------------------- /attributes/generators/composition/ElementFractionAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/ElementFractionAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/ElementalPropertyAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/ElementalPropertyAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/IonicCompoundProximityAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/IonicCompoundProximityAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/IonicityAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/IonicityAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/StoichiometricAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/StoichiometricAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/ValenceShellAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import types 2 | import numpy as np 3 | import pandas as pd 4 | from ....data.materials.CompositionEntry import CompositionEntry 5 | from ....data.materials.util.LookUpData import LookUpData 6 | 7 | class ValenceShellAttributeGenerator: 8 | """Class that generates attributes based on fraction of electrons in 9 | valence shell of constituent elements. 10 | 11 | Creates 4 features: [Composition-weighted mean # of electrons in the {s,p, 12 | d,f} shells]/[Mean # of Valence Electrons] 13 | 14 | Originally presented by: Meredig et al. [1]. 15 | 16 | References 17 | ---------- 18 | .. [1] B. Meredig et al., "Combinatorial screening for new materials in 19 | unconstrained composition space with machine learning," Physical Review 20 | B, vol. 89, no. 9, Mar. 2014. 21 | """ 22 | 23 | def generate_features(self, entries): 24 | """Function to generate features as mentioned in the class description. 25 | 26 | Parameters 27 | ---------- 28 | entries : array-like 29 | Compositions for which features are to be generated. A list of 30 | CompositionEntry's. 31 | 32 | Returns 33 | ---------- 34 | features : DataFrame 35 | Features for the given entries. Pandas data frame containing the 36 | names and values of the descriptors. 37 | 38 | Raises 39 | ------ 40 | ValueError 41 | If input is not of type list. 42 | If items in the list are not CompositionEntry instances. 43 | 44 | """ 45 | 46 | # Initialize lists of feature values and headers for pandas data frame. 47 | feat_values = [] 48 | feat_headers = [] 49 | 50 | # Raise exception if input argument is not of type list of 51 | # CompositionEntry's. 52 | if (type(entries) is not types.ListType): 53 | raise ValueError("Argument should be of type list of " 54 | "CompositionEntry's") 55 | elif (entries and not isinstance(entries[0], CompositionEntry)): 56 | raise ValueError("Argument should be of type list of " 57 | "CompositionEntry's") 58 | 59 | shell = ['s','p','d','f'] 60 | n_valence = np.zeros((len(shell), len(LookUpData.element_names))) 61 | 62 | # Read in the data from tables and insert feature headers here. 63 | for i in range(len(shell)): 64 | s = shell[i] 65 | feat_headers.append("frac_"+s+"Valence") 66 | n_valence[i] = LookUpData.load_property("N"+s+"Valence") 67 | 68 | for entry in entries: 69 | elems = entry.get_element_ids() 70 | fracs = entry.get_element_fractions() 71 | sum_e = 0.0 72 | total_e = [] 73 | for i in range(len(shell)): 74 | tmp_valence = [] 75 | for elem_id in elems: 76 | tmp_valence.append(n_valence[i][elem_id]) 77 | 78 | # Fraction weighted average # of electrons in this shell. 79 | x = np.average(tmp_valence, weights=fracs) 80 | sum_e += x 81 | total_e.append(x) 82 | 83 | for i in range(len(total_e)): 84 | total_e[i] /= sum_e 85 | 86 | feat_values.append(total_e) 87 | 88 | features = pd.DataFrame(feat_values, columns=feat_headers) 89 | return features -------------------------------------------------------------------------------- /attributes/generators/composition/ValenceShellAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/ValenceShellAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/YangOmegaAttributeGenerator.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/YangOmegaAttributeGenerator.pyc -------------------------------------------------------------------------------- /attributes/generators/composition/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/__init__.py -------------------------------------------------------------------------------- /attributes/generators/composition/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/composition/__init__.pyc -------------------------------------------------------------------------------- /attributes/generators/crystal/CoordinationNumberAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import types 2 | import pandas as pd 3 | from ....data.materials.CrystalStructureEntry import CrystalStructureEntry 4 | 5 | class CoordinationNumberAttributeGenerator: 6 | """Class to compute attributes based on the coordination number. Uses the 7 | Voronoi tessellation to define the coordination network. 8 | 9 | DEV NOTE (LW 15Jul15): Could benefit from adding a face size cutoff, where 10 | atoms are only defined as coordinated if the face between them is larger 11 | than a certain fraction of the surface area of both cells. Otherwise 12 | faces on the cells that are only present to numerical issues will be 13 | counted as neighbors. Metallic glass community commonly removes any faces 14 | smaller than 1% of the total surface area of a cell. 15 | """ 16 | 17 | def generate_features(self, entries): 18 | """Function to generate features as mentioned in the class description. 19 | 20 | Parameters 21 | ---------- 22 | entries : array-like 23 | Crystal structures for which features are to be generated. A list 24 | of CrystalStructureEntry's. 25 | 26 | Returns 27 | ---------- 28 | features : DataFrame 29 | Features for the given entries. Pandas data frame containing the 30 | names and values of the descriptors. 31 | 32 | Raises 33 | ------ 34 | ValueError 35 | If input is not of type list. 36 | If items in the list are not CrystalStructureEntry instances. 37 | 38 | """ 39 | 40 | # Initialize lists of feature values and headers for pandas data frame. 41 | feat_values = [] 42 | feat_headers = [] 43 | 44 | # Raise exception if input argument is not of type list of 45 | # CrystalStructureEntry's. 46 | 47 | 48 | if (type(entries) is not types.ListType): 49 | raise ValueError("Argument should be of type list of " 50 | "CrystalStructureEntry's") 51 | elif (entries and not isinstance(entries[0], CrystalStructureEntry)): 52 | raise ValueError("Argument should be of type list of " 53 | "CrystalStructureEntry's") 54 | 55 | feat_headers.append("mean_Coordination") 56 | feat_headers.append("var_Coordination") 57 | feat_headers.append("min_Coordination") 58 | feat_headers.append("max_Coordination") 59 | 60 | for entry in entries: 61 | temp_list = [] 62 | 63 | output = entry.compute_voronoi_tessellation() 64 | 65 | mean = output.face_count_average() 66 | variance = output.face_count_variance() 67 | minimum = output.face_count_minimum() 68 | maximum = output.face_count_maximum() 69 | 70 | temp_list.append(mean) 71 | temp_list.append(variance) 72 | temp_list.append(minimum) 73 | temp_list.append(maximum) 74 | 75 | feat_values.append(temp_list) 76 | 77 | features = pd.DataFrame(feat_values, columns=feat_headers) 78 | return features -------------------------------------------------------------------------------- /attributes/generators/crystal/LatticeSimilarityAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import pandas as pd 2 | import numpy as np 3 | import types 4 | from ....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | 6 | class LatticeSimilarityAttributeGenerator: 7 | """Compute similarity of structure to several simple lattices. 8 | 9 | Notes 10 | ----- 11 | Determined by comparing the shape of each coordination polyhedron in the 12 | structure (as determined using a Voronoi tessellation) to those in a 13 | reference lattice. 14 | 15 | Similarity is computed by summing the difference in the number of faces 16 | with each number of edges between a certain Voronoi cell and that of the 17 | reference lattice. This difference is then normalized by the number of 18 | faces in the reference lattice, and averaged over all atoms to produce a 19 | "similarity index". In this form, structures based on the reference 20 | lattice have a match of 0, which becomes larger with increase 21 | dissimilarity. 22 | 23 | For now we consider the BCC, FCC (which has the same coordination 24 | polyhedron shape as HCP), and SC lattices. 25 | 26 | """ 27 | 28 | def generate_features(self, entries): 29 | """Function to generate features as mentioned in the class description. 30 | 31 | Parameters 32 | ---------- 33 | entries : array-like 34 | Crystal structures for which features are to be generated. A list 35 | of CrystalStructureEntry's. 36 | 37 | Returns 38 | ---------- 39 | features : DataFrame 40 | Features for the given entries. Pandas data frame containing the 41 | names and values of the descriptors. 42 | 43 | Raises 44 | ------ 45 | ValueError 46 | If input is not of type list. 47 | If items in the list are not CrystalStructureEntry instances. 48 | 49 | """ 50 | 51 | # Raise exception if input argument is not of type list of 52 | # CrystalStructureEntry's. 53 | 54 | if (type(entries) is not types.ListType): 55 | raise ValueError("Argument should be of type list of " 56 | "CrystalStructureEntry's") 57 | elif (entries and not isinstance(entries[0], CrystalStructureEntry)): 58 | raise ValueError("Argument should be of type list of " 59 | "CrystalStructureEntry's") 60 | 61 | feat_headers = [] 62 | feat_values = [] 63 | 64 | feat_headers.append("dissimilarity_FCC") 65 | feat_headers.append("dissimilarity_BCC") 66 | feat_headers.append("dissimilarity_SC") 67 | 68 | l_fh = len(feat_headers) 69 | for entry in entries: 70 | temp_list = [] 71 | try: 72 | output = entry.compute_voronoi_tessellation() 73 | except Exception: 74 | tmp_list = [np.nan] * l_fh # If tessellation fails. 75 | feat_values.append(tmp_list) 76 | continue 77 | 78 | fcc = output.mean_fcc_dissimilarity() 79 | bcc = output.mean_bcc_dissimilarity() 80 | sc = output.mean_sc_dissimilarity() 81 | 82 | temp_list.append(fcc) 83 | temp_list.append(bcc) 84 | temp_list.append(sc) 85 | 86 | feat_values.append(temp_list) 87 | 88 | features = pd.DataFrame(feat_values, columns=feat_headers) 89 | return features -------------------------------------------------------------------------------- /attributes/generators/crystal/LocalPropertyVarianceAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | from ....attributes.generators.crystal\ 2 | .LocalPropertyDifferenceAttributeGenerator import \ 3 | LocalPropertyDifferenceAttributeGenerator 4 | 5 | class LocalPropertyVarianceAttributeGenerator( 6 | LocalPropertyDifferenceAttributeGenerator): 7 | """Class to compute attributes based on the local variance in elemental 8 | properties around each atom. 9 | 10 | See Also 11 | -------- 12 | LocalPropertyDifferenceAttributeGenerator : Super class of this class. 13 | 14 | """ 15 | 16 | def __init__(self, shells=None): 17 | """Function to create instance and initialize fields. 18 | 19 | Parameters 20 | ---------- 21 | shells : array-like 22 | Shells to be considered. A list of int values. 23 | 24 | """ 25 | 26 | LocalPropertyDifferenceAttributeGenerator.__init__(self, shells) 27 | self.attr_name = "NeighVar" 28 | 29 | def get_atom_properties(self, voro, shell, prop_values): 30 | """Function to compute the properties of a certain neighbor cell for 31 | each atom, given the Voronoi tessellation and properties of each atom 32 | type. 33 | 34 | Parameters 35 | ---------- 36 | voro : VoronoiCellBasedAnalysis 37 | Analysis tool. 38 | shell : int 39 | Index of shell. 40 | prop_values : array-like 41 | Properties of each atom type. A list or NumPy array of float values. 42 | 43 | Returns 44 | ------- 45 | output : array-like 46 | Properties of each atom. A list or NumPy array of float values. 47 | 48 | """ 49 | 50 | output = voro.neighbor_property_variances(prop_values, shell) 51 | return output -------------------------------------------------------------------------------- /attributes/generators/crystal/PackingEfficiencyAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import pandas as pd 2 | import numpy as np 3 | import types 4 | from ....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | 6 | class PackingEfficiencyAttributeGenerator: 7 | """Class to compute attributes based on packing efficiency. 8 | 9 | Packing efficiency is determined by finding the largest sphere that would 10 | fit inside each Voronoi cell and comparing the volume of that sphere to the 11 | volume of the cell. 12 | 13 | Notes 14 | ----- 15 | For now, the only attribute computed by this generator is the maximum 16 | packing efficiency for the entire cell. This is computed by summing the 17 | total volume of all spheres in all cells, and dividing by the volume of 18 | the unit cell. 19 | 20 | """ 21 | 22 | def generate_features(self, entries): 23 | """Function to generate features as mentioned in the class description. 24 | 25 | Parameters 26 | ---------- 27 | entries : array-like 28 | Crystal structures for which features are to be generated. A list 29 | of CrystalStructureEntry's. 30 | 31 | Returns 32 | ---------- 33 | features : DataFrame 34 | Features for the given entries. Pandas data frame containing the 35 | names and values of the descriptors. 36 | 37 | Raises 38 | ------ 39 | ValueError 40 | If input is not of type list. 41 | If items in the list are not CrystalStructureEntry instances. 42 | 43 | """ 44 | 45 | # Initialize list of feature values for pandas data frame. 46 | feat_values = [] 47 | 48 | # Raise exception if input argument is not of type list of 49 | # CompositionEntry's. 50 | if (type(entries) is not types.ListType): 51 | raise ValueError("Argument should be of type list of " 52 | "CrystalStructureEntry's") 53 | elif (entries and not isinstance(entries[0], CrystalStructureEntry)): 54 | raise ValueError("Argument should be of type list of " 55 | "CrystalStructureEntry's") 56 | 57 | # Insert header names here. 58 | feat_headers = ["MaxPackingEfficiency"] 59 | 60 | # Generate features for each entry. 61 | for entry in entries: 62 | tmp_list = [] 63 | # Get the Voronoi tessellation. 64 | try: 65 | voro = entry.compute_voronoi_tessellation() 66 | except Exception: 67 | tmp_list = [np.nan] # If tessellation fails. 68 | feat_values.append(tmp_list) 69 | continue 70 | tmp_list.append(voro.max_packing_efficiency()) 71 | feat_values.append(tmp_list) 72 | 73 | features = pd.DataFrame(feat_values, columns=feat_headers) 74 | return features -------------------------------------------------------------------------------- /attributes/generators/crystal/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/attributes/generators/crystal/__init__.py -------------------------------------------------------------------------------- /data/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["materials", "utilities"] -------------------------------------------------------------------------------- /data/__init__.pyc: 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/lookup-data/Abbreviation.table: -------------------------------------------------------------------------------- 1 | H 2 | He 3 | Li 4 | Be 5 | B 6 | C 7 | N 8 | O 9 | F 10 | Ne 11 | Na 12 | Mg 13 | Al 14 | Si 15 | P 16 | S 17 | Cl 18 | Ar 19 | K 20 | Ca 21 | Sc 22 | Ti 23 | V 24 | Cr 25 | Mn 26 | Fe 27 | Co 28 | Ni 29 | Cu 30 | Zn 31 | Ga 32 | Ge 33 | As 34 | Se 35 | Br 36 | Kr 37 | Rb 38 | Sr 39 | Y 40 | Zr 41 | Nb 42 | Mo 43 | Tc 44 | Ru 45 | Rh 46 | Pd 47 | Ag 48 | Cd 49 | In 50 | Sn 51 | Sb 52 | Te 53 | I 54 | Xe 55 | Cs 56 | Ba 57 | La 58 | Ce 59 | Pr 60 | Nd 61 | Pm 62 | Sm 63 | Eu 64 | Gd 65 | Tb 66 | Dy 67 | Ho 68 | Er 69 | Tm 70 | Yb 71 | Lu 72 | Hf 73 | Ta 74 | W 75 | Re 76 | Os 77 | Ir 78 | Pt 79 | Au 80 | Hg 81 | Tl 82 | Pb 83 | Bi 84 | Po 85 | At 86 | Rn 87 | Fr 88 | Ra 89 | Ac 90 | Th 91 | Pa 92 | U 93 | Np 94 | Pu 95 | Am 96 | Cm 97 | Bk 98 | Cf 99 | Es 100 | Fm 101 | Md 102 | No 103 | Lr 104 | Rf 105 | Db 106 | Sg 107 | Bh 108 | Hs 109 | Mt 110 | Ds 111 | Rg 112 | Cn 113 | -------------------------------------------------------------------------------- /lookup-data/AtomicVolume.table: -------------------------------------------------------------------------------- 1 | 18618.0519408073 2 | 37236.0355633452 3 | 21.5440580798753 4 | 8.09817645544979 5 | 7.29776726528474 6 | 8.82508971529172 7 | 18592.4989666188 8 | 18592.1971664894 9 | 18601.6085673286 10 | 37232.1856895088 11 | 39.4383288822527 12 | 23.2222930956267 13 | 16.5944245175099 14 | 20.0163777166128 15 | 28.2141218166412 16 | 27.1665457946712 17 | 18317.5070375642 18 | 37184.285422807 19 | 75.8478646830779 20 | 42.9371873024716 21 | 25.0093109185916 22 | 17.6363171588061 23 | 13.8448982209802 24 | 12.0929374738936 25 | 12.2127044655985 26 | 11.7773649695423 27 | 10.9958606831132 28 | 10.9412844417051 29 | 11.8299419318999 30 | 15.2056837348025 31 | 19.6105134830824 32 | 22.6609763823586 33 | 21.723965737178 34 | 27.2088046258276 35 | 42.5278253242385 36 | 37107.4947415034 37 | 92.6409518449757 38 | 55.3231307765064 39 | 33.0132128825196 40 | 23.2659432691915 41 | 18.0021329803168 42 | 15.5008806878023 43 | 14.1510115085267 44 | 13.5678744093001 45 | 13.7255098107475 46 | 14.6983862685637 47 | 17.0756479498908 48 | 21.580025455795 49 | 26.0826581603887 50 | 26.9667852620646 51 | 30.1914234437891 52 | 33.9566887225472 53 | 42.6588574686339 54 | 36952.9240243401 55 | 117.456015807924 56 | 64.9692816746952 57 | 37.5306461188031 58 | 34.7845014783339 59 | 35.2391757331551 60 | 34.1690548824543 61 | 33.1475485627589 62 | 33.9568190130002 63 | 48.1212923577191 64 | 33.0497243138068 65 | 32.109492755383 66 | 31.5569998455358 67 | 31.1403799107649 68 | 30.6360683670134 69 | 30.0963858478217 70 | 43.7396719385591 71 | 29.5240319080689 72 | 22.2687111944408 73 | 18.0467295591839 74 | 15.8587344239951 75 | 14.7103342296135 76 | 13.98369766809 77 | 14.1485504686127 78 | 15.3604635067342 79 | 16.9470636164805 80 | 24.6117420696302 81 | 28.6408765609082 82 | 30.3414230127393 83 | 35.4834590822064 84 | 37.740406388696 85 | Missing 86 | 37887.7995482819 87 | Missing 88 | 75.0581202258386 89 | 37.4330862969509 90 | 32.86568321477 91 | 24.9611606283359 92 | 20.7488474020455 93 | 19.2448390132676 94 | 20.4471640587929 95 | 29.5186850847065 96 | 30.3599360941782 97 | 27.751200042784 98 | 27.6029833216396 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/AtomicWeight.table: -------------------------------------------------------------------------------- 1 | 1.00794 2 | 4.002602 3 | 6.941 4 | 9.012182 5 | 10.811 6 | 12.0107 7 | 14.0067 8 | 15.9994 9 | 18.9984032 10 | 20.1791 11 | 22.98976928 12 | 24.305 13 | 26.9815386 14 | 28.0855 15 | 30.973762 16 | 32.065 17 | 35.453 18 | 39.948 19 | 39.0983 20 | 40.078 21 | 44.955912 22 | 47.867 23 | 50.9415 24 | 51.9961 25 | 54.938045 26 | 55.845 27 | 58.933195 28 | 58.6934 29 | 63.546 30 | 65.38 31 | 69.723 32 | 72.64 33 | 74.9216 34 | 78.96 35 | 79.904 36 | 83.798 37 | 85.4678 38 | 87.62 39 | 88.90585 40 | 91.224 41 | 92.90638 42 | 95.96 43 | 98 44 | 101.07 45 | 102.9055 46 | 106.42 47 | 107.8682 48 | 112.411 49 | 114.818 50 | 118.71 51 | 121.76 52 | 127.6 53 | 126.90447 54 | 131.293 55 | 132.9054519 56 | 137.327 57 | 138.90547 58 | 140.116 59 | 140.90765 60 | 144.242 61 | 145 62 | 150.36 63 | 151.964 64 | 157.25 65 | 158.92535 66 | 162.5 67 | 164.93032 68 | 167.259 69 | 168.93421 70 | 173.054 71 | 174.9668 72 | 178.49 73 | 180.94788 74 | 183.84 75 | 186.207 76 | 190.23 77 | 192.217 78 | 195.084 79 | 196.966569 80 | 200.59 81 | 204.3833 82 | 207.2 83 | 208.9804 84 | 209 85 | 210 86 | 222 87 | 223 88 | 226 89 | 227 90 | 232.03806 91 | 231.03586 92 | 238.02891 93 | 237 94 | 244 95 | 243 96 | 247 97 | 247 98 | 251 99 | 252 100 | 257 101 | 258 102 | 259 103 | 262 104 | 265 105 | 268 106 | 271 107 | 272 108 | 270 109 | 276 110 | 281 111 | 280 112 | 285 113 | -------------------------------------------------------------------------------- /lookup-data/BoilingT.table: -------------------------------------------------------------------------------- 1 | 20.13 2 | 4.07 3 | 1615 4 | 2743 5 | 4273 6 | 4300 7 | 77.21 8 | 90.1 9 | 84.88 10 | 26.92 11 | 1156 12 | 1363 13 | 2792 14 | 3173 15 | 553.5 16 | 717.72 17 | 238.96 18 | 87.2 19 | 1032 20 | 1757 21 | 3103 22 | 3560 23 | 3680 24 | 2944 25 | 2334 26 | 3134 27 | 3200 28 | 3186 29 | 3200 30 | 1180 31 | 2477 32 | 3093 33 | 887 34 | 958 35 | 332 36 | 119.78 37 | 961 38 | 1655 39 | 3618 40 | 4682 41 | 5017 42 | 4912 43 | 4538 44 | 4423 45 | 3968 46 | 3236 47 | 2435 48 | 1040 49 | 2345 50 | 2875 51 | 1860 52 | 1261 53 | 457.3 54 | 165 55 | 944 56 | 2143 57 | 3737 58 | 3633 59 | 3563 60 | 3373 61 | 3273 62 | 2076 63 | 1800 64 | 3523 65 | 3503 66 | 2840 67 | 2973 68 | 3141 69 | 2223 70 | 1469 71 | 3675 72 | 4876 73 | 5731 74 | 5828 75 | 5869 76 | 5285 77 | 4701 78 | 4098 79 | 3129 80 | 629.73 81 | 1746 82 | 2022 83 | 1837 84 | 1235 85 | Missing 86 | 211.3 87 | Missing 88 | 2010 89 | 3473 90 | 5093 91 | 4273 92 | 4200 93 | 4273 94 | 3503 95 | 2284 96 | 3383 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/BoilingTemp.table: -------------------------------------------------------------------------------- 1 | 20.13 2 | 4.07 3 | 1615 4 | 2743 5 | 4273 6 | 4300 7 | 77.21 8 | 90.1 9 | 84.88 10 | 26.92 11 | 1156 12 | 1363 13 | 2792 14 | 3173 15 | 553.5 16 | 717.72 17 | 238.96 18 | 87.2 19 | 1032 20 | 1757 21 | 3103 22 | 3560 23 | 3680 24 | 2944 25 | 2334 26 | 3134 27 | 3200 28 | 3186 29 | 3200 30 | 1180 31 | 2477 32 | 3093 33 | 887 34 | 958 35 | 332 36 | 119.78 37 | 961 38 | 1655 39 | 3618 40 | 4682 41 | 5017 42 | 4912 43 | 4538 44 | 4423 45 | 3968 46 | 3236 47 | 2435 48 | 1040 49 | 2345 50 | 2875 51 | 1860 52 | 1261 53 | 457.3 54 | 165 55 | 944 56 | 2143 57 | 3737 58 | 3633 59 | 3563 60 | 3373 61 | 3273 62 | 2076 63 | 1800 64 | 3523 65 | 3503 66 | 2840 67 | 2973 68 | 3141 69 | 2223 70 | 1469 71 | 3675 72 | 4876 73 | 5731 74 | 5828 75 | 5869 76 | 5285 77 | 4701 78 | 4098 79 | 3129 80 | 629.73 81 | 1746 82 | 2022 83 | 1837 84 | 1235 85 | #VALUE! 86 | 211.3 87 | #VALUE! 88 | 2010 89 | 3473 90 | 5093 91 | 4273 92 | 4200 93 | 4273 94 | 3503 95 | 2284 96 | 3383 97 | #VALUE! 98 | #VALUE! 99 | #VALUE! 100 | #VALUE! 101 | #VALUE! 102 | #VALUE! 103 | #VALUE! 104 | #VALUE! 105 | #VALUE! 106 | #VALUE! 107 | #VALUE! 108 | #VALUE! 109 | #VALUE! 110 | #VALUE! 111 | #VALUE! 112 | #VALUE! 113 | -------------------------------------------------------------------------------- /lookup-data/BulkModulus.table: -------------------------------------------------------------------------------- 1 | Missing 2 | Missing 3 | 11 4 | 130 5 | 320 6 | 33 7 | Missing 8 | Missing 9 | Missing 10 | Missing 11 | 6.3 12 | 45 13 | 76 14 | 100 15 | 11 16 | 7.7 17 | 1.1 18 | Missing 19 | 3.1 20 | 17 21 | 57 22 | 110 23 | 160 24 | 160 25 | 120 26 | 170 27 | 180 28 | 180 29 | 140 30 | 70 31 | Missing 32 | Missing 33 | 22 34 | 8.3 35 | 1.9 36 | Missing 37 | 2.5 38 | Missing 39 | 41 40 | Missing 41 | 170 42 | 230 43 | Missing 44 | 220 45 | 380 46 | 180 47 | 100 48 | 42 49 | Missing 50 | 58 51 | 42 52 | 65 53 | 7.7 54 | Missing 55 | 1.6 56 | 9.6 57 | 28 58 | 22 59 | 29 60 | 32 61 | 33 62 | 38 63 | 8.3 64 | 38 65 | 38.7 66 | 41 67 | 40 68 | 44 69 | 45 70 | 31 71 | 48 72 | 110 73 | 200 74 | 310 75 | 370 76 | Missing 77 | 320 78 | 230 79 | 220 80 | 25 81 | 43 82 | 46 83 | 31 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | 54 91 | Missing 92 | 100 93 | Missing 94 | Missing 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | Missing 114 | Missing 115 | Missing 116 | Missing 117 | Missing 118 | Missing 119 | -------------------------------------------------------------------------------- /lookup-data/Column.table: -------------------------------------------------------------------------------- 1 | 1 2 | 18 3 | 1 4 | 2 5 | 13 6 | 14 7 | 15 8 | 16 9 | 17 10 | 18 11 | 1 12 | 2 13 | 13 14 | 14 15 | 15 16 | 16 17 | 17 18 | 18 19 | 1 20 | 2 21 | 3 22 | 4 23 | 5 24 | 6 25 | 7 26 | 8 27 | 9 28 | 10 29 | 11 30 | 12 31 | 13 32 | 14 33 | 15 34 | 16 35 | 17 36 | 18 37 | 1 38 | 2 39 | 3 40 | 4 41 | 5 42 | 6 43 | 7 44 | 8 45 | 9 46 | 10 47 | 11 48 | 12 49 | 13 50 | 14 51 | 15 52 | 16 53 | 17 54 | 18 55 | 1 56 | 2 57 | 3 58 | 3 59 | 3 60 | 3 61 | 3 62 | 3 63 | 3 64 | 3 65 | 3 66 | 3 67 | 3 68 | 3 69 | 3 70 | 3 71 | 3 72 | 4 73 | 5 74 | 6 75 | 7 76 | 8 77 | 9 78 | 10 79 | 11 80 | 12 81 | 13 82 | 14 83 | 15 84 | 16 85 | 17 86 | 18 87 | 1 88 | 2 89 | 3 90 | 3 91 | 3 92 | 3 93 | 3 94 | 3 95 | 3 96 | 3 97 | 3 98 | 3 99 | 3 100 | 3 101 | 3 102 | 3 103 | 3 104 | 4 105 | 5 106 | 6 107 | 7 108 | 8 109 | 9 110 | 10 111 | 11 112 | 12 113 | -------------------------------------------------------------------------------- /lookup-data/CovalentRadius.table: -------------------------------------------------------------------------------- 1 | 31 2 | 28 3 | 128 4 | 96 5 | 84 6 | 76 7 | 71 8 | 66 9 | 57 10 | 58 11 | 166 12 | 141 13 | 121 14 | 111 15 | 107 16 | 105 17 | 102 18 | 106 19 | 203 20 | 176 21 | 170 22 | 160 23 | 153 24 | 139 25 | 139 26 | 132 27 | 126 28 | 124 29 | 132 30 | 122 31 | 122 32 | 120 33 | 119 34 | 120 35 | 120 36 | 116 37 | 220 38 | 195 39 | 190 40 | 175 41 | 164 42 | 154 43 | 147 44 | 146 45 | 142 46 | 139 47 | 145 48 | 144 49 | 142 50 | 139 51 | 139 52 | 138 53 | 139 54 | 140 55 | 244 56 | 215 57 | 207 58 | 204 59 | 203 60 | 201 61 | 199 62 | 198 63 | 198 64 | 196 65 | 194 66 | 192 67 | 192 68 | 189 69 | 190 70 | 187 71 | 187 72 | 175 73 | 170 74 | 162 75 | 151 76 | 144 77 | 141 78 | 136 79 | 136 80 | 132 81 | 145 82 | 146 83 | 148 84 | 140 85 | 150 86 | 150 87 | 260 88 | 221 89 | 215 90 | 206 91 | 200 92 | 196 93 | 190 94 | 187 95 | 180 96 | 169 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/Density.table: -------------------------------------------------------------------------------- 1 | 0.0899 2 | 0.1785 3 | 535 4 | 1848 5 | 2460 6 | 2260 7 | 1.251 8 | 1.429 9 | 1.696 10 | 0.9 11 | 968 12 | 1738 13 | 2700 14 | 2330 15 | 1823 16 | 1960 17 | 3.214 18 | 1.784 19 | 856 20 | 1550 21 | 2985 22 | 4507 23 | 6110 24 | 7140 25 | 7470 26 | 7874 27 | 8900 28 | 8908 29 | 8920 30 | 7140 31 | 5904 32 | 5323 33 | 5727 34 | 4819 35 | 3120 36 | 3.75 37 | 1532 38 | 2630 39 | 4472 40 | 6511 41 | 8570 42 | 10280 43 | 11500 44 | 12370 45 | 12450 46 | 12023 47 | 10490 48 | 8650 49 | 7310 50 | 7310 51 | 6697 52 | 6240 53 | 4940 54 | 5.9 55 | 1879 56 | 3510 57 | 6146 58 | 6689 59 | 6640 60 | 7010 61 | 7264 62 | 7353 63 | 5244 64 | 7901 65 | 8219 66 | 8551 67 | 8795 68 | 9066 69 | 9321 70 | 6570 71 | 9841 72 | 13310 73 | 16650 74 | 19250 75 | 21020 76 | 22590 77 | 22560 78 | 21090 79 | 19300 80 | 13534 81 | 11850 82 | 11340 83 | 9780 84 | 9196 85 | Missing 86 | 9.73 87 | Missing 88 | 5000 89 | 10070 90 | 11724 91 | 15370 92 | 19050 93 | 20450 94 | 19816 95 | 13670 96 | 13510 97 | 14780 98 | 15100 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/DipolePolarizability.table: -------------------------------------------------------------------------------- 1 | 0.666793 2 | 0.2050522 3 | 24.335 4 | 5.6 5 | 3.03 6 | 1.67 7 | 1.1 8 | 0.802 9 | 0.557 10 | 0.39432 11 | 24.11 12 | 10.76666667 13 | 6.8 14 | 5.53 15 | 3.63 16 | 2.9 17 | 2.18 18 | 1.6411 19 | 43.23 20 | 25.73333333 21 | 17.8 22 | 14.6 23 | 12.4 24 | 11.6 25 | 9.4 26 | 8.4 27 | 7.5 28 | 6.8 29 | 6.15 30 | -5.816666667 31 | 8.12 32 | 5.84 33 | 4.31 34 | 3.77 35 | 3.05 36 | 2.4844 37 | 47.27 38 | 25.55 39 | 22.7 40 | 17.9 41 | 15.7 42 | 12.8 43 | 11.4 44 | 9.6 45 | 8.6 46 | 4.8 47 | 6.99 48 | 7.32 49 | 9.65 50 | 7.06 51 | 6.6 52 | 5.5 53 | 5.025 54 | 4.044 55 | 59.42 56 | 39.7 57 | 31.1 58 | 29.6 59 | 28.2 60 | 31.4 61 | 30.1 62 | 28.8 63 | 27.7 64 | 23.5 65 | 25.5 66 | 24.5 67 | 23.6 68 | 22.7 69 | 21.8 70 | 20.9 71 | 21.9 72 | 16.2 73 | 13.1 74 | 11.1 75 | 9.7 76 | 8.5 77 | 7.6 78 | 6.5 79 | 5.8 80 | 5.36 81 | 7.55 82 | 6.995 83 | 0.4 84 | 6.8 85 | 6 86 | 5.3 87 | 47.85 88 | 38.3 89 | 32.1 90 | 32.1 91 | 25.4 92 | 24.9 93 | 24.8 94 | 24.5 95 | 23.3 96 | 23 97 | 22.7 98 | 20.5 99 | 19.7 100 | 23.8 101 | 18.2 102 | 16.4 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | 4.06 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/ElectronAffinity.table: -------------------------------------------------------------------------------- 1 | 72.8 2 | 0 3 | 59.6 4 | 0 5 | 26.7 6 | 153.9 7 | 7 8 | 141 9 | 328 10 | 0 11 | 52.8 12 | 0 13 | 42.5 14 | 133.6 15 | 72 16 | 2.00E+02 17 | 349 18 | 0 19 | 48.4 20 | 2.37 21 | 18.1 22 | 7.6 23 | 50.6 24 | 64.3 25 | 0 26 | 15.7 27 | 63.7 28 | 112 29 | 118.4 30 | 0 31 | 28.9 32 | 119 33 | 78 34 | 195 35 | 324.6 36 | 0 37 | 46.9 38 | 5.03 39 | 29.6 40 | 41.1 41 | 86.1 42 | 71.9 43 | 53 44 | 101.3 45 | 109.7 46 | 53.7 47 | 125.6 48 | 0 49 | 28.9 50 | 107.3 51 | 103.2 52 | 190.2 53 | 295.2 54 | 0 55 | 45.5 56 | 13.95 57 | 48 58 | 50 59 | 50 60 | 50 61 | 50 62 | 50 63 | 50 64 | 50 65 | 50 66 | 50 67 | 50 68 | 50 69 | 50 70 | 50 71 | 50 72 | 0 73 | 31 74 | 78.6 75 | 14.5 76 | 106.1 77 | 151 78 | 205.3 79 | 222.8 80 | 0 81 | 19.2 82 | 35.1 83 | 91.2 84 | 183.3 85 | 270.1 86 | 0 87 | Missing["NotAvailable"] 88 | Missing["NotAvailable"] 89 | Missing["NotAvailable"] 90 | Missing["Unknown"] 91 | Missing["Unknown"] 92 | Missing["Unknown"] 93 | Missing["Unknown"] 94 | Missing["Unknown"] 95 | Missing["Unknown"] 96 | Missing["Unknown"] 97 | Missing["NotAvailable"] 98 | Missing["NotAvailable"] 99 | Missing["NotAvailable"] 100 | Missing["NotAvailable"] 101 | Missing["NotAvailable"] 102 | Missing["NotAvailable"] 103 | Missing["NotAvailable"] 104 | Missing["NotAvailable"] 105 | Missing["NotAvailable"] 106 | Missing["NotAvailable"] 107 | Missing["NotAvailable"] 108 | Missing["NotAvailable"] 109 | Missing["NotAvailable"] 110 | Missing["Unknown"] 111 | Missing["NotAvailable"] 112 | Missing["NotAvailable"] 113 | -------------------------------------------------------------------------------- /lookup-data/Electronegativity.table: -------------------------------------------------------------------------------- 1 | 2.2 2 | Missing 3 | 0.98 4 | 1.57 5 | 2.04 6 | 2.55 7 | 3.04 8 | 3.44 9 | 3.98 10 | Missing 11 | 0.93 12 | 1.31 13 | 1.61 14 | 1.9 15 | 2.19 16 | 2.58 17 | 3.16 18 | Missing 19 | 0.82 20 | 1 21 | 1.36 22 | 1.54 23 | 1.63 24 | 1.66 25 | 1.55 26 | 1.83 27 | 1.88 28 | 1.91 29 | 1.9 30 | 1.65 31 | 1.81 32 | 2.01 33 | 2.18 34 | 2.55 35 | 2.96 36 | 3 37 | 0.82 38 | 0.95 39 | 1.22 40 | 1.33 41 | 1.6 42 | 2.16 43 | 1.9 44 | 2.2 45 | 2.28 46 | 2.2 47 | 1.93 48 | 1.69 49 | 1.78 50 | 1.96 51 | 2.05 52 | 2.1 53 | 2.66 54 | 2.6 55 | 0.79 56 | 0.89 57 | 1.1 58 | 1.12 59 | 1.13 60 | 1.14 61 | 1.155 62 | 1.17 63 | 1.185 64 | 1.2 65 | 1.21 66 | 1.22 67 | 1.23 68 | 1.24 69 | 1.25 70 | 1.26 71 | 1.27 72 | 1.3 73 | 1.5 74 | 2.36 75 | 1.9 76 | 2.2 77 | 2.2 78 | 2.28 79 | 2.54 80 | 2 81 | 1.62 82 | 2.33 83 | 2.02 84 | 2 85 | 2.2 86 | Missing 87 | 0.7 88 | 0.9 89 | 1.1 90 | 1.3 91 | 1.5 92 | 1.38 93 | 1.36 94 | 1.28 95 | 1.3 96 | 1.3 97 | 1.3 98 | 1.3 99 | 1.3 100 | 1.3 101 | 1.3 102 | 1.3 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/FirstIonizationEnergy.table: -------------------------------------------------------------------------------- 1 | 13.598443 2 | 24.587387 3 | 5.391719 4 | 9.3227 5 | 8.29802 6 | 11.2603 7 | 14.5341 8 | 13.61805 9 | 17.4228 10 | 21.56454 11 | 5.139076 12 | 7.646235 13 | 5.985768 14 | 8.15168 15 | 10.48669 16 | 10.36001 17 | 12.96763 18 | 15.75961 19 | 4.3406633 20 | 6.11316 21 | 6.56149 22 | 6.82812 23 | 6.74619 24 | 6.76651 25 | 7.43402 26 | 7.9024 27 | 7.88101 28 | 7.6398 29 | 7.72638 30 | 9.394199 31 | 5.999301 32 | 7.89943 33 | 9.7886 34 | 9.75239 35 | 11.8138 36 | 13.99961 37 | 4.177128 38 | 5.69485 39 | 6.2173 40 | 6.6339 41 | 6.75885 42 | 7.09243 43 | 7.28 44 | 7.3605 45 | 7.4589 46 | 8.3369 47 | 7.57623 48 | 8.99382 49 | 5.78636 50 | 7.34392 51 | 8.60839 52 | 9.0096 53 | 10.45126 54 | 12.12984 55 | 3.893905 56 | 5.211664 57 | 5.5769 58 | 5.5387 59 | 5.473 60 | 5.525 61 | 5.582 62 | 5.6437 63 | 5.67038 64 | 6.1498 65 | 5.8638 66 | 5.9389 67 | 6.0215 68 | 6.1077 69 | 6.18431 70 | 6.25416 71 | 5.42586 72 | 6.82507 73 | 7.54957 74 | 7.86403 75 | 7.83352 76 | 8.43823 77 | 8.96702 78 | 8.9588 79 | 9.22553 80 | 10.4375 81 | 6.108194 82 | 7.41663 83 | 7.2855 84 | 8.414 85 | None 86 | 10.7485 87 | 4.072741 88 | 5.278423 89 | 5.17 90 | 6.3067 91 | 5.89 92 | 6.1941 93 | 6.2657 94 | 6.026 95 | 5.9738 96 | 5.9914 97 | 6.1979 98 | 6.2817 99 | 6.42 100 | 6.5 101 | 6.58 102 | 6.65 103 | 4.9 104 | 6 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/FusionEnthalpy.table: -------------------------------------------------------------------------------- 1 | 0.06 2 | Missing 3 | 3 4 | 7.895 5 | 50.2 6 | 117.4 7 | 0.355 8 | 0.22 9 | 0.255 10 | 0.164 11 | 2.6 12 | 8.48 13 | 10.71 14 | 50.21 15 | 18.54 16 | 1.721 17 | 3.2 18 | 1.18 19 | 2.335 20 | 8.54 21 | 14.1 22 | 14.15 23 | 21.5 24 | 21 25 | 12.91 26 | 13.81 27 | 16.2 28 | 17.48 29 | 13.6 30 | 7.068 31 | 5.585 32 | 36.94 33 | 24.44 34 | 6.69 35 | 5.285 36 | 1.164 37 | 2.19 38 | 7.43 39 | 11.39 40 | 21 41 | 30 42 | 37.48 43 | 33.29 44 | 38.59 45 | 26.59 46 | 16.74 47 | 11.3 48 | 6.21 49 | 3.291 50 | 7.15 51 | 19.79 52 | 17.38 53 | 7.76 54 | 2.27 55 | 2.09 56 | 7.12 57 | 6.2 58 | 5.46 59 | 6.89 60 | 7.14 61 | Missing 62 | 8.62 63 | 9.21 64 | 9.67 65 | 10.15 66 | 11.35 67 | 11.76 68 | 19.9 69 | 16.84 70 | 7.66 71 | 18.65 72 | 27.2 73 | 36.57 74 | 52.31 75 | 34.08 76 | 57.85 77 | 41.12 78 | 22.175 79 | 12.55 80 | 2.295 81 | 4.142 82 | 4.774 83 | 11.106 84 | 10 85 | Missing 86 | Missing 87 | Missing 88 | 7.7 89 | 12 90 | 13.81 91 | 12.34 92 | 9.14 93 | 3.2 94 | 2.824 95 | 14.39 96 | 14.64 97 | Missing 98 | Missing 99 | 9.41 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/GSbandgap.table: -------------------------------------------------------------------------------- 1 | 7.853 2 | 18.098 3 | 0 4 | 0 5 | 1.524 6 | 4.496 7 | 6.437 8 | 0 9 | 1.97 10 | 13.088 11 | 0 12 | 0 13 | 0 14 | 0.773 15 | 1.625 16 | 2.202 17 | 2.493 18 | 9.26 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0.383 33 | 0 34 | 0.799 35 | 1.457 36 | 7.535 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0.464 53 | 1.062 54 | 6.456 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/GSenergy_pa.table: -------------------------------------------------------------------------------- 1 | -3.331290765 2 | 0.0011354 3 | -1.86988691 4 | -3.755038695 5 | -6.67769815417 6 | -9.209713655 7 | -8.21144121 8 | -4.756791905 9 | -1.6980609575 10 | 0.09403567 11 | -1.26024138333 12 | -1.54227231 13 | -3.74542312 14 | -5.424918005 15 | -5.4005090425 16 | -4.09721671875 17 | -1.784433755 18 | 0.05854104 19 | -1.09753971333 20 | -1.948329565 21 | -6.28551309 22 | -7.77522712 23 | -8.93926069 24 | -9.50571654 25 | -9.02056525034 26 | -8.28548436 27 | -7.080389145 28 | -5.54632457 29 | -3.68065482 30 | -1.239999915 31 | -3.0122553025 32 | -4.616039545 33 | -4.650889115 34 | -3.47079191 35 | -1.5830253375 36 | 0.08753524 37 | -0.963335025 38 | -1.6828136 39 | -6.464599775 40 | -8.545958555 41 | -10.09332153 42 | -10.84610777 43 | -10.355151195 44 | -9.19463357 45 | -7.25364552 46 | -5.13777457 47 | -2.76539356 48 | -0.812174225 49 | -2.66680196 50 | -3.96104709 51 | -4.11736234 52 | -3.14130250667 53 | -1.5054024175 54 | 0.04873128 55 | -0.85462646 56 | -1.92352226 57 | -4.927546185 58 | -4.77656965 59 | -4.77382996 60 | -4.76235134 61 | -4.7446213425 62 | -4.713379635 63 | -1.82958684 64 | -4.65442131 65 | -4.62921769667 66 | -4.60155445333 67 | -4.57741687667 68 | -4.563633745 69 | -4.47387849 70 | -1.47410408 71 | -4.52300002 72 | -9.954299335 73 | -11.85139954 74 | -12.95880062 75 | -12.417027765 76 | -11.22070399 77 | -8.84851145 78 | -6.02850968 79 | -3.20969261 80 | -0.250105562414 81 | -2.27267753 82 | -3.62902961 83 | -3.9736944 84 | -4.03934834875 85 | -4.03934834875 86 | -4.03934834875 87 | -4.03934834875 88 | -4.03934834875 89 | -4.1050022975 90 | -7.41254306 91 | -9.49741247 92 | -11.292339955 93 | -12.9403143562 94 | -14.326634305 95 | -14.326634305 96 | -14.326634305 97 | -14.326634305 98 | -14.326634305 99 | -14.326634305 100 | -14.326634305 101 | -14.326634305 102 | -14.326634305 103 | -14.326634305 104 | -14.326634305 105 | -14.326634305 106 | -14.326634305 107 | -14.326634305 108 | -14.326634305 109 | -14.326634305 110 | -14.326634305 111 | -14.326634305 112 | -14.326634305 113 | -------------------------------------------------------------------------------- /lookup-data/GSestBCClatcnt.table: -------------------------------------------------------------------------------- 1 | 2.365120549 2 | 2.908733088 3 | 3.213570838 4 | 2.508239481 5 | 2.429779429 6 | 2.242692341 7 | 3.091182017 8 | 2.630893787 9 | 2.687689729 10 | 2.934893568 11 | 3.88167309 12 | 3.577326635 13 | 3.206237833 14 | 3.444849839 15 | 3.560590636 16 | 3.722284555 17 | 3.65918124 18 | 3.850300758 19 | 5.268200874 20 | 4.227260324 21 | 3.542874021 22 | 3.219799121 23 | 2.963255488 24 | 2.818080279 25 | 2.757836487 26 | 2.778923379 27 | 2.736406748 28 | 2.74306794 29 | 2.807970487 30 | 3.033694224 31 | 3.353549368 32 | 3.583307493 33 | 3.539684396 34 | 3.728679007 35 | 3.892116444 36 | 4.162477568 37 | 5.661284779 38 | 4.768954732 39 | 4.015150874 40 | 3.593145393 41 | 3.312897187 42 | 3.154164308 43 | 3.057056135 44 | 3.000740558 45 | 3.010334727 46 | 3.065947111 47 | 3.196480506 48 | 3.390921571 49 | 3.647317727 50 | 4.052840562 51 | 3.981581991 52 | 4.111975037 53 | 4.414518159 54 | 4.751892136 55 | 6.140481453 56 | 5.028899311 57 | 4.194456026 58 | 4.207394381 59 | 4.14761076 60 | 4.1138142 61 | 4.075342789 62 | 4.050607032 63 | 4.177811939 64 | 4.002082249 65 | 3.988997542 66 | 3.968079278 67 | 3.946510119 68 | 3.940150647 69 | 3.905274476 70 | 4.086451411 71 | 3.864860763 72 | 3.541014105 73 | 3.309248619 74 | 3.178105751 75 | 3.083225384 76 | 3.043082054 77 | 3.051696628 78 | 3.108612885 79 | 3.220442052 80 | 3.695665057 81 | 3.775558738 82 | 3.830865877 83 | 4.039197959 84 | 4.262821718 85 | 4.262821718 86 | 4.262821718 87 | 4.262821718 88 | 4.262821718 89 | 4.465163104 90 | 4.015357627 91 | 3.692852039 92 | 3.42137628 93 | 3.329442683 94 | 3.306811764 95 | 3.306811764 96 | 3.306811764 97 | 3.306811764 98 | 3.306811764 99 | 3.306811764 100 | 3.306811764 101 | 3.306811764 102 | 3.306811764 103 | 3.306811764 104 | 3.306811764 105 | 3.306811764 106 | 3.306811764 107 | 3.306811764 108 | 3.306811764 109 | 3.306811764 110 | 3.306811764 111 | 3.306811764 112 | 3.306811764 113 | -------------------------------------------------------------------------------- /lookup-data/GSestFCClatcnt.table: -------------------------------------------------------------------------------- 1 | 2.979865165 2 | 3.664774046 3 | 4.048845545 4 | 3.160183721 5 | 3.061330249 6 | 2.825615289 7 | 3.894645292 8 | 3.314718462 9 | 3.386276865 10 | 3.697734186 11 | 4.890601634 12 | 4.50714913 13 | 4.039606536 14 | 4.340238825 15 | 4.486063093 16 | 4.689784664 17 | 4.610279469 18 | 4.851074973 19 | 6.637517176 20 | 5.326014266 21 | 4.463741557 22 | 4.056692689 23 | 3.733467966 24 | 3.550558664 25 | 3.474656242 26 | 3.501224062 27 | 3.447656463 28 | 3.456049039 29 | 3.537821124 30 | 3.822215211 31 | 4.225207441 32 | 4.514684539 33 | 4.459722881 34 | 4.697841169 35 | 4.903759436 36 | 5.244393107 37 | 7.132771862 38 | 6.008506453 39 | 5.058773104 40 | 4.527079516 41 | 4.173988903 42 | 3.973998007 43 | 3.851649375 44 | 3.780696194 45 | 3.79278409 46 | 3.862851303 47 | 4.027313074 48 | 4.272293466 49 | 4.595332379 50 | 5.106259136 51 | 5.016478962 52 | 5.180763906 53 | 5.561944354 54 | 5.987008929 55 | 7.736521839 56 | 6.3360161 57 | 5.28468344 58 | 5.300984746 59 | 5.225662103 60 | 5.183081107 61 | 5.134610166 62 | 5.103445064 63 | 5.263713205 64 | 5.042307669 65 | 5.025821971 66 | 4.99946661 67 | 4.972291172 68 | 4.964278739 69 | 4.920337518 70 | 5.148606152 71 | 4.869419431 72 | 4.461398209 73 | 4.169391995 74 | 4.004162334 75 | 3.884620563 76 | 3.834043137 77 | 3.84489682 78 | 3.91660681 79 | 4.057502731 80 | 4.656246199 81 | 4.756905929 82 | 4.826588558 83 | 5.089070533 84 | 5.370818814 85 | 5.370818814 86 | 5.370818814 87 | 5.370818814 88 | 5.370818814 89 | 5.625752986 90 | 5.059033597 91 | 4.652702018 92 | 4.310663995 93 | 4.194834921 94 | 4.166321749 95 | 4.166321749 96 | 4.166321749 97 | 4.166321749 98 | 4.166321749 99 | 4.166321749 100 | 4.166321749 101 | 4.166321749 102 | 4.166321749 103 | 4.166321749 104 | 4.166321749 105 | 4.166321749 106 | 4.166321749 107 | 4.166321749 108 | 4.166321749 109 | 4.166321749 110 | 4.166321749 111 | 4.166321749 112 | 4.166321749 113 | -------------------------------------------------------------------------------- /lookup-data/GSmagmom.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0.00000635 22 | 2.25333333333E-05 23 | 0 24 | 0 25 | 0.000310120689655 26 | 2.1106628 27 | 1.5484712 28 | 0.5953947 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0.0022471 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0.3180036375 95 | 0.3180036375 96 | 0.3180036375 97 | 0.3180036375 98 | 0.3180036375 99 | 0.3180036375 100 | 0.3180036375 101 | 0.3180036375 102 | 0.3180036375 103 | 0.3180036375 104 | 0.3180036375 105 | 0.3180036375 106 | 0.3180036375 107 | 0.3180036375 108 | 0.3180036375 109 | 0.3180036375 110 | 0.3180036375 111 | 0.3180036375 112 | 0.3180036375 113 | -------------------------------------------------------------------------------- /lookup-data/GSvolume_pa.table: -------------------------------------------------------------------------------- 1 | 6.615 2 | 12.305 3 | 16.5933333333 4 | 7.89 5 | 7.1725 6 | 5.64 7 | 14.76875 8 | 9.105 9 | 9.7075 10 | 12.64 11 | 29.2433333333 12 | 22.89 13 | 16.48 14 | 20.44 15 | 22.5702380952 16 | 25.786875 17 | 24.4975 18 | 28.54 19 | 73.1066666667 20 | 37.77 21 | 22.235 22 | 16.69 23 | 13.01 24 | 11.19 25 | 10.4875862069 26 | 10.73 27 | 10.245 28 | 10.32 29 | 11.07 30 | 13.96 31 | 18.8575 32 | 23.005 33 | 22.175 34 | 25.92 35 | 29.48 36 | 36.06 37 | 90.7225 38 | 54.23 39 | 32.365 40 | 23.195 41 | 18.18 42 | 15.69 43 | 14.285 44 | 13.51 45 | 13.64 46 | 14.41 47 | 16.33 48 | 19.495 49 | 24.26 50 | 33.285 51 | 31.56 52 | 34.7633333333 53 | 43.015 54 | 53.65 55 | 115.765 56 | 63.59 57 | 36.8975 58 | 37.24 59 | 35.675 60 | 34.81 61 | 33.8425 62 | 33.23 63 | 36.46 64 | 32.05 65 | 31.7366666667 66 | 31.24 67 | 30.7333333333 68 | 30.585 69 | 29.78 70 | 34.12 71 | 28.865 72 | 22.2 73 | 18.12 74 | 16.05 75 | 14.655 76 | 14.09 77 | 14.21 78 | 15.02 79 | 16.7 80 | 25.2375862069 81 | 26.91 82 | 28.11 83 | 32.95 84 | 38.73125 85 | 38.73125 86 | 38.73125 87 | 38.73125 88 | 38.73125 89 | 44.5125 90 | 32.37 91 | 25.18 92 | 20.025 93 | 18.45375 94 | 18.08 95 | 18.08 96 | 18.08 97 | 18.08 98 | 18.08 99 | 18.08 100 | 18.08 101 | 18.08 102 | 18.08 103 | 18.08 104 | 18.08 105 | 18.08 106 | 18.08 107 | 18.08 108 | 18.08 109 | 18.08 110 | 18.08 111 | 18.08 112 | 18.08 113 | -------------------------------------------------------------------------------- /lookup-data/HHIp.table: -------------------------------------------------------------------------------- 1 | Missing 2 | 3200 3 | 2900 4 | 8000 5 | 2900 6 | 500 7 | 1300 8 | 500 9 | 1500 10 | Missing 11 | 1100 12 | 5300 13 | 1.60E+03 14 | 4700 15 | 2000 16 | 700 17 | 1500 18 | Missing 19 | 1700 20 | 3900 21 | 5500 22 | 1100 23 | 3300 24 | 3100 25 | 1600 26 | 2400 27 | 3.10E+03 28 | 1000 29 | 1600 30 | 1600 31 | 5500 32 | 5300 33 | 3300 34 | 2200 35 | 3300 36 | Missing 37 | 6000 38 | 4200 39 | 9800 40 | 3400 41 | 8500 42 | 2400 43 | Missing 44 | 3200 45 | 3200 46 | 3200 47 | 1200 48 | 1700 49 | 3300 50 | 2600 51 | 7900 52 | 2900 53 | 4900 54 | Missing 55 | 6000 56 | 3000 57 | 9500 58 | 9500 59 | 9500 60 | 9500 61 | 9500 62 | 9500 63 | 9500 64 | 9500 65 | 9500 66 | 9500 67 | 9500 68 | 9500 69 | 9500 70 | 9500 71 | 9500 72 | 3400 73 | 2300 74 | 7000 75 | 3300 76 | 5.50E+03 77 | 5.50E+03 78 | 5500 79 | 1.10E+03 80 | 5500 81 | 6500 82 | 2700 83 | 5300 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | Missing 91 | Missing 92 | Missing 93 | Missing 94 | Missing 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/HHIr.table: -------------------------------------------------------------------------------- 1 | Missing 2 | 3900 3 | 4200 4 | 4000 5 | 2000 6 | 500 7 | 500 8 | 500 9 | 1500 10 | Missing 11 | 500 12 | 500 13 | 1.00E+03 14 | 1000 15 | 5100 16 | 1000 17 | 1000 18 | Missing 19 | 7200 20 | 1500 21 | 4500 22 | 1600 23 | 3400 24 | 4100 25 | 1800 26 | 1400 27 | 2.70E+03 28 | 1500 29 | 1500 30 | 1900 31 | 1900 32 | 1900 33 | 4000 34 | 6000 35 | 6900 36 | Missing 37 | 6000 38 | 3000 39 | 2600 40 | 2600 41 | 8800 42 | 5300 43 | Missing 44 | 8000 45 | 8000 46 | 8000 47 | 1400 48 | 1300 49 | 2000 50 | 1600 51 | 3400 52 | 4900 53 | 4800 54 | Missing 55 | 6000 56 | 2300 57 | 3100 58 | 3100 59 | 3100 60 | 3100 61 | 3100 62 | 3100 63 | 3100 64 | 3100 65 | 3100 66 | 3100 67 | 3100 68 | 3100 69 | 3100 70 | 3100 71 | 3100 72 | 2600 73 | 4800 74 | 4300 75 | 3300 76 | 9.10E+03 77 | 9.10E+03 78 | 9100 79 | 1.00E+03 80 | 3100 81 | 6500 82 | 1800 83 | 6000 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | Missing 91 | Missing 92 | Missing 93 | Missing 94 | Missing 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/HeatCapacityMass.table: -------------------------------------------------------------------------------- 1 | 14.304 2 | 5.13 3 | 3.582 4 | 1.825 5 | 1.026 6 | 0.709 7 | 1.04 8 | 0.918 9 | 0.824 10 | 1.03 11 | 1.228 12 | 1.023 13 | 0.897 14 | 0.712 15 | 0.769 16 | 0.708 17 | 0.479 18 | 0.52 19 | 0.757 20 | 0.647 21 | 0.568 22 | 0.524 23 | 0.489 24 | 0.449 25 | 0.479 26 | 0.449 27 | 0.421 28 | 0.444 29 | 0.385 30 | 0.388 31 | 0.373 32 | 0.32 33 | 0.329 34 | 0.321 35 | 0.474 36 | 0.248 37 | 0.363 38 | 0.306 39 | 0.298 40 | 0.278 41 | 0.265 42 | 0.251 43 | Missing 44 | 0.238 45 | 0.243 46 | 0.244 47 | 0.235 48 | 0.231 49 | 0.233 50 | 0.227 51 | 0.207 52 | 0.202 53 | 0.214 54 | 0.158 55 | 0.242 56 | 0.204 57 | 0.195 58 | 0.192 59 | 0.193 60 | 0.19 61 | Missing 62 | 0.196 63 | 0.182 64 | 0.235 65 | 0.182 66 | 0.173 67 | 0.165 68 | 0.168 69 | 0.16 70 | 0.155 71 | 0.154 72 | 0.144 73 | 0.14 74 | 0.132 75 | 0.137 76 | 0.13 77 | 0.131 78 | 0.133 79 | 0.129 80 | 0.14 81 | 0.129 82 | 0.13 83 | 0.122 84 | Missing 85 | Missing 86 | 0.094 87 | Missing 88 | Missing 89 | 0.12 90 | 0.118 91 | Missing 92 | 0.116 93 | Missing 94 | Missing 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/HeatCapacityMolar.table: -------------------------------------------------------------------------------- 1 | 28.836 2 | 20.786 3 | 24.86 4 | 16.443 5 | 11.087 6 | 8.517 7 | 29.124 8 | 29.378 9 | 31.304 10 | 20.786 11 | 28.23 12 | 24.869 13 | 24.2 14 | 19.99 15 | 23.824 16 | 22.7 17 | 33.949 18 | 20.786 19 | 29.6 20 | 25.929 21 | 25.52 22 | 25.06 23 | 24.89 24 | 23.35 25 | 26.32 26 | 25.1 27 | 24.81 28 | 26.07 29 | 24.44 30 | 25.39 31 | 26.03 32 | 23.222 33 | 24.64 34 | 25.363 35 | 75.69 36 | 20.786 37 | 31.06 38 | 26.79 39 | 26.53 40 | 25.36 41 | 24.6 42 | 24.06 43 | Missing 44 | 24.06 45 | 24.98 46 | 25.98 47 | 25.35 48 | 26.02 49 | 26.74 50 | 26.99 51 | 25.23 52 | 25.73 53 | 54.43 54 | 20.786 55 | 32.21 56 | 28.07 57 | 27.11 58 | 26.94 59 | 27.2 60 | 27.45 61 | Missing 62 | 29.54 63 | 27.66 64 | 37.03 65 | 28.91 66 | 28.16 67 | 27.15 68 | 28.12 69 | 27.03 70 | 26.74 71 | 26.86 72 | 25.73 73 | 25.36 74 | 24.27 75 | 25.48 76 | 24.7 77 | 25.1 78 | 25.86 79 | 25.418 80 | 27.983 81 | 26.32 82 | 24.7 83 | 25.52 84 | Missing 85 | Missing 86 | 20.786 87 | Missing 88 | Missing 89 | 27.2 90 | 27.32 91 | Missing 92 | 27.665 93 | Missing 94 | Missing 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/HeatFusion.table: -------------------------------------------------------------------------------- 1 | 0.06 2 | Missing 3 | 3 4 | 7.895 5 | 50.2 6 | 117.4 7 | 0.355 8 | 0.22 9 | 0.255 10 | 0.164 11 | 2.6 12 | 8.48 13 | 10.71 14 | 50.21 15 | 18.54 16 | 1.721 17 | 3.2 18 | 1.18 19 | 2.335 20 | 8.54 21 | 14.1 22 | 14.15 23 | 21.5 24 | 21 25 | 12.91 26 | 13.81 27 | 16.2 28 | 17.48 29 | 13.6 30 | 7.068 31 | 5.585 32 | 36.94 33 | 24.44 34 | 6.69 35 | 5.285 36 | 1.164 37 | 2.19 38 | 7.43 39 | 11.39 40 | 21 41 | 30 42 | 37.48 43 | 33.29 44 | 38.59 45 | 26.59 46 | 16.74 47 | 11.3 48 | 6.21 49 | 3.291 50 | 7.15 51 | 19.79 52 | 17.38 53 | 7.76 54 | 2.27 55 | 2.09 56 | 7.12 57 | 6.2 58 | 5.46 59 | 6.89 60 | 7.14 61 | Missing 62 | 8.62 63 | 9.21 64 | 9.67 65 | 10.15 66 | 11.35 67 | 11.76 68 | 19.9 69 | 16.84 70 | 7.66 71 | 18.65 72 | 27.2 73 | 36.57 74 | 52.31 75 | 34.08 76 | 57.85 77 | 41.12 78 | 22.175 79 | 12.55 80 | 2.295 81 | 4.142 82 | 4.774 83 | 11.106 84 | 10 85 | Missing 86 | Missing 87 | Missing 88 | 7.7 89 | 12 90 | 13.81 91 | 12.34 92 | 9.14 93 | 3.2 94 | 2.824 95 | 14.39 96 | 14.64 97 | Missing 98 | Missing 99 | 9.41 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/ICSDVolume.table: -------------------------------------------------------------------------------- 1 | 32.02 2 | 19.08 3 | 21.63 4 | 8.11 5 | 7.75 6 | 5.67 7 | 22.68 8 | 17.36 9 | 16.42 10 | 23.09 11 | 39.76 12 | 23.48 13 | 16.61 14 | 20.02 15 | 18.99 16 | 25.76 17 | 29.05 18 | 36.30 19 | 75.63 20 | 44.19 21 | 24.96 22 | 17.67 23 | 13.88 24 | 12.01 25 | 12.20 26 | 11.78 27 | 11.12 28 | 10.86 29 | 11.81 30 | 15.19 31 | 19.60 32 | 22.23 33 | 21.52 34 | 29.81 35 | 65.14 36 | 44.81 37 | 93.09 38 | 56.08 39 | 32.97 40 | 23.29 41 | 18.15 42 | 15.59 43 | 14.22 44 | 14.03 45 | 11.58 46 | 14.72 47 | 17.05 48 | 21.59 49 | 26.14 50 | 27.05 51 | 30.21 52 | 33.94 53 | 42.51 54 | 57.83 55 | 67.55 56 | 62.88 57 | 37.42 58 | 34.47 59 | 34.50 60 | 34.20 61 | 33.67 62 | 33.14 63 | 48.53 64 | 32.98 65 | 31.95 66 | 31.60 67 | 31.11 68 | 30.67 69 | 30.14 70 | 41.17 71 | 29.52 72 | 22.42 73 | 17.65 74 | 15.85 75 | 14.71 76 | 13.80 77 | 13.88 78 | 15.10 79 | 16.96 80 | 23.82 81 | 28.53 82 | 30.32 83 | 35.38 84 | 37.38 85 | 39.49 86 | 41.71 87 | 79.69 88 | 68.22 89 | 37.45 90 | 32.86 91 | 24.94 92 | 21.18 93 | 19.22 94 | 20.04 95 | 29.27 96 | 21.04 97 | 31.20 98 | 27.31 99 | 27.31 100 | 27.31 101 | 27.31 102 | 27.31 103 | 27.31 104 | 27.31 105 | 27.31 106 | 27.31 107 | 27.31 108 | 27.31 109 | 27.31 110 | 27.31 111 | 27.31 112 | 27.31 113 | -------------------------------------------------------------------------------- /lookup-data/IonizationEnergies.table: -------------------------------------------------------------------------------- 1 | 13.598443 2 | 24.587387 54.41776 3 | 5.391719 75.64 122.45429 4 | 9.3227 18.21114 153.89661 217.71865 5 | 8.29802 25.1548 37.93064 259.37521 340.2258 6 | 11.2603 24.3833 47.8878 64.4939 392.087 489.99334 7 | 14.5341 29.6013 47.44924 77.4735 97.8902 552.0718 667.046 8 | 13.61805 35.1211 54.9355 77.41353 113.899 138.1197 739.29 871.4101 9 | 17.4228 34.9708 62.7084 87.1398 114.2428 157.1651 185.186 953.9112 10 | 21.56454 40.96296 63.45 97.12 126.21 157.93 207.2759 239.0989 11 | 5.139076 47.2864 71.62 98.91 138.4 172.18 208.5 264.25 12 | 7.646235 15.03527 80.1437 109.2655 141.27 186.76 225.02 265.96 13 | 5.985768 18.82855 28.44765 119.992 153.825 190.49 241.76 284.66 14 | 8.15168 16.34584 33.49302 45.14181 166.767 205.27 246.5 303.54 15 | 10.48669 19.7695 30.2027 51.4439 65.0251 220.421 263.57 309.6 16 | 10.36001 23.33788 34.79 47.222 72.5945 88.053 280.948 328.75 17 | 12.96763 23.8136 39.61 53.4652 67.8 97.03 114.1958 348.28 18 | 15.75961 27.62966 40.74 59.81 75.02 91.009 124.323 143.46 19 | 4.3406633 31.63 45.806 60.91 82.66 99.4 117.56 154.88 20 | 6.11316 11.87172 50.9131 67.27 84.5 108.78 127.2 147.24 21 | 6.56149 12.79977 24.75666 73.4894 91.65 110.68 138 158.1 22 | 6.82812 13.5755 27.4917 43.2672 99.3 119.53 140.8 170.4 23 | 6.74619 14.618 29.311 46.709 65.2817 128.13 150.6 173.4 24 | 6.76651 16.4857 30.96 49.16 69.46 90.6349 160.18 184.7 25 | 7.43402 15.64 33.668 51.2 72.4 95.6 119.203 194.5 26 | 7.9024 16.1877 30.652 54.8 75 99.1 124.98 151.06 27 | 7.88101 17.084 33.5 51.3 79.5 102 128.9 157.8 28 | 7.6398 18.16884 35.19 54.9 76.06 108 133 162 29 | 7.72638 20.2924 36.841 57.38 79.8 103 139 166 30 | 9.394199 17.96439 39.723 59.4 82.6 108 134 174 31 | 5.999301 20.51515 30.7258 63.241 86.01 112.7 140.9 169.9 32 | 7.89943 15.93461 34.2241 45.7131 93.5 33 | 9.7886 18.5892 28.351 50.13 62.63 127.6 34 | 9.75239 21.19 30.8204 42.945 68.3 81.7 155.4 35 | 11.8138 21.591 36 47.3 59.7 88.6 103 192.8 36 | 13.99961 24.35984 36.95 52.5 64.7 78.5 111 125.802 37 | 4.177128 27.2895 40 52.6 71 84.4 99.2 136 38 | 5.69485 11.0301 42.89 57 71.6 90.8 106 122.3 39 | 6.2173 12.224 20.52 60.597 77 93 116 129 40 | 6.6339 13.1 22.99 34.34 80.348 41 | 6.75885 14 25.04 38.3 50.55 102.057 125 42 | 7.09243 16.16 27.13 46.4 54.49 68.8276 125.664 143.6 43 | 7.28 15.26 29.54 44 | 7.3605 16.76 28.47 45 | 7.4589 18.08 31.06 46 | 8.3369 19.43 32.93 47 | 7.57623 21.47746 34.83 48 | 8.99382 16.90831 37.48 49 | 5.78636 18.8703 28.03 54 50 | 7.34392 14.6322 30.5026 40.73502 72.28 51 | 8.60839 16.63 25.3 44.2 56 108 52 | 9.0096 18.6 27.96 37.41 58.75 70.7 137 53 | 10.45126 19.1313 33 54 | 12.12984 20.975 32.123 55 | 3.893905 23.15744 56 | 5.211664 10.00383 57 | 5.5769 11.059 19.1773 49.95 61.6 58 | 5.5387 10.85 20.198 36.758 65.55 77.6 59 | 5.473 10.55 21.624 38.98 57.53 60 | 5.525 10.72 22.1 40.4 61 | 5.582 10.9 22.3 41.1 62 | 5.6437 11.07 23.4 41.4 63 | 5.67038 11.25 24.92 42.7 64 | 6.1498 12.09 20.63 44 65 | 5.8638 11.52 21.91 39.79 66 | 5.9389 11.67 22.8 41.47 67 | 6.0215 11.8 22.84 42.5 68 | 6.1077 11.93 22.74 42.7 69 | 6.18431 12.05 23.68 42.7 70 | 6.25416 12.176 25.05 43.56 71 | 5.42586 13.9 20.9594 45.25 66.8 72 | 6.82507 15 23.3 33.33 73 | 7.54957 74 | 7.86403 16.1 75 | 7.83352 76 | 8.43823 77 | 8.96702 78 | 8.9588 18.563 79 | 9.22553 20.2 80 | 10.4375 18.7568 34.2 81 | 6.108194 20.4283 29.83 82 | 7.41663 15.03248 31.9373 42.32 68.8 83 | 7.2855 16.703 25.56 45.3 56 88.3 84 | 8.414 85 | 86 | 10.7485 87 | 4.072741 88 | 5.278423 10.14715 89 | 5.17 11.75 90 | 6.3067 11.9 20 28.8 91 | 5.89 92 | 6.1941 10.6 93 | 6.2657 94 | 6.026 11.2 95 | 5.9738 96 | 5.9914 97 | 6.1979 98 | 6.2817 11.8 99 | 6.42 12 100 | 6.5 101 | 6.58 102 | 6.65 103 | 4.9 104 | 6 105 | -------------------------------------------------------------------------------- /lookup-data/IsAlkali.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 1 4 | 1 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 1 12 | 1 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 1 20 | 1 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 1 38 | 1 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 1 56 | 1 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 1 88 | 1 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/IsDBlock.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 1 22 | 1 23 | 1 24 | 1 25 | 1 26 | 1 27 | 1 28 | 1 29 | 1 30 | 1 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 1 40 | 1 41 | 1 42 | 1 43 | 1 44 | 1 45 | 1 46 | 1 47 | 1 48 | 1 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 1 72 | 1 73 | 1 74 | 1 75 | 1 76 | 1 77 | 1 78 | 1 79 | 1 80 | 1 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 1 104 | 1 105 | 1 106 | 1 107 | 1 108 | 1 109 | 1 110 | 1 111 | 1 112 | 1 113 | -------------------------------------------------------------------------------- /lookup-data/IsFBlock.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 1 58 | 1 59 | 1 60 | 1 61 | 1 62 | 1 63 | 1 64 | 1 65 | 1 66 | 1 67 | 1 68 | 1 69 | 1 70 | 1 71 | 1 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 1 90 | 1 91 | 1 92 | 1 93 | 1 94 | 1 95 | 1 96 | 1 97 | 1 98 | 1 99 | 1 100 | 1 101 | 1 102 | 1 103 | 1 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/IsMetal.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 1 4 | 1 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 1 12 | 1 13 | 1 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 1 20 | 1 21 | 1 22 | 1 23 | 1 24 | 1 25 | 1 26 | 1 27 | 1 28 | 1 29 | 1 30 | 1 31 | 1 32 | 0 33 | 1 34 | 0 35 | 0 36 | 0 37 | 1 38 | 1 39 | 1 40 | 1 41 | 1 42 | 1 43 | 1 44 | 1 45 | 1 46 | 1 47 | 1 48 | 1 49 | 1 50 | 1 51 | 1 52 | 0 53 | 0 54 | 0 55 | 1 56 | 1 57 | 1 58 | 1 59 | 1 60 | 1 61 | 1 62 | 1 63 | 1 64 | 1 65 | 1 66 | 1 67 | 1 68 | 1 69 | 1 70 | 1 71 | 1 72 | 1 73 | 1 74 | 1 75 | 1 76 | 1 77 | 1 78 | 1 79 | 1 80 | 1 81 | 1 82 | 1 83 | 1 84 | 1 85 | 0 86 | 0 87 | 1 88 | 1 89 | 1 90 | 1 91 | 1 92 | 1 93 | 1 94 | 1 95 | 1 96 | 1 97 | 1 98 | 1 99 | 1 100 | 1 101 | 1 102 | 1 103 | 1 104 | 1 105 | 1 106 | 1 107 | 1 108 | 1 109 | 1 110 | 1 111 | 1 112 | 1 113 | -------------------------------------------------------------------------------- /lookup-data/IsMetalloid.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 1 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 1 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 1 33 | 1 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 1 52 | 1 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 1 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/IsNonmetal.table: -------------------------------------------------------------------------------- 1 | 1 2 | 1 3 | 0 4 | 0 5 | 0 6 | 1 7 | 1 8 | 1 9 | 1 10 | 1 11 | 0 12 | 0 13 | 0 14 | 0 15 | 1 16 | 1 17 | 1 18 | 1 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 1 35 | 1 36 | 1 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 1 54 | 1 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 1 86 | 1 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/MeltingT.table: -------------------------------------------------------------------------------- 1 | 14.01 2 | Missing 3 | 453.69 4 | 1560 5 | 2348 6 | 3823 7 | 63.05 8 | 54.8 9 | 53.5 10 | 24.56 11 | 370.87 12 | 923 13 | 933.47 14 | 1687 15 | 317.3 16 | 388.36 17 | 171.6 18 | 83.8 19 | 336.53 20 | 1115 21 | 1814 22 | 1941 23 | 2183 24 | 2180 25 | 1519 26 | 1811 27 | 1768 28 | 1728 29 | 1357.77 30 | 692.68 31 | 302.91 32 | 1211.4 33 | 1090 34 | 494 35 | 265.8 36 | 115.79 37 | 312.46 38 | 1050 39 | 1799 40 | 2128 41 | 2750 42 | 2896 43 | 2430 44 | 2607 45 | 2237 46 | 1828.05 47 | 1234.93 48 | 594.22 49 | 429.75 50 | 505.08 51 | 903.78 52 | 722.66 53 | 386.85 54 | 161.3 55 | 301.59 56 | 1000 57 | 1193 58 | 1071 59 | 1204 60 | 1294 61 | 1373 62 | 1345 63 | 1095 64 | 1586 65 | 1629 66 | 1685 67 | 1747 68 | 1770 69 | 1818 70 | 1092 71 | 1936 72 | 2506 73 | 3290 74 | 3695 75 | 3459 76 | 3306 77 | 2739 78 | 2041.4 79 | 1337.33 80 | 234.32 81 | 577 82 | 600.61 83 | 544.4 84 | 527 85 | 575 86 | 202 87 | Missing 88 | 973 89 | 1323 90 | 2023 91 | 1845 92 | 1408 93 | 917 94 | 913 95 | 1449 96 | 1618 97 | 1323 98 | 1173 99 | 1133 100 | 1800 101 | 1100 102 | 1100 103 | 1900 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/MendeleevNumber.table: -------------------------------------------------------------------------------- 1 | 92 2 | 98 3 | 1 4 | 67 5 | 72 6 | 77 7 | 82 8 | 87 9 | 93 10 | 99 11 | 2 12 | 68 13 | 73 14 | 78 15 | 83 16 | 88 17 | 94 18 | 100 19 | 3 20 | 7 21 | 11 22 | 43 23 | 46 24 | 49 25 | 52 26 | 55 27 | 58 28 | 61 29 | 64 30 | 69 31 | 74 32 | 79 33 | 84 34 | 89 35 | 95 36 | 101 37 | 4 38 | 8 39 | 12 40 | 44 41 | 47 42 | 50 43 | 53 44 | 56 45 | 59 46 | 62 47 | 65 48 | 70 49 | 75 50 | 80 51 | 85 52 | 90 53 | 96 54 | 102 55 | 5 56 | 9 57 | 13 58 | 15 59 | 17 60 | 19 61 | 21 62 | 23 63 | 25 64 | 27 65 | 29 66 | 31 67 | 33 68 | 35 69 | 37 70 | 39 71 | 41 72 | 45 73 | 48 74 | 51 75 | 54 76 | 57 77 | 60 78 | 63 79 | 66 80 | 71 81 | 76 82 | 81 83 | 86 84 | 91 85 | 97 86 | 103 87 | 6 88 | 10 89 | 14 90 | 16 91 | 18 92 | 20 93 | 22 94 | 24 95 | 26 96 | 28 97 | 30 98 | 32 99 | 34 100 | 36 101 | 38 102 | 40 103 | 42 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/MiracleRadius.table: -------------------------------------------------------------------------------- 1 | NA 2 | NA 3 | 152 4 | 112 5 | 88 6 | 77 7 | 72 8 | 64 9 | NA 10 | NA 11 | 180 12 | 160 13 | 141 14 | 110 15 | 102 16 | 103 17 | NA 18 | NA 19 | 230 20 | 201 21 | 162 22 | 142 23 | 134 24 | 130 25 | 132 26 | 125 27 | 125 28 | 126 29 | 126 30 | 140 31 | 134 32 | 114 33 | 115 34 | 118 35 | NA 36 | NA 37 | 244 38 | 212 39 | 179 40 | 158 41 | 143 42 | 139 43 | 136 44 | 134 45 | 132 46 | 142 47 | 144 48 | 157 49 | 155 50 | 155 51 | 155 52 | 140 53 | NA 54 | NA 55 | 264 56 | 223 57 | 187 58 | 182 59 | 183 60 | 182 61 | 185 62 | 185 63 | 196 64 | 176 65 | 176 66 | 175 67 | 177 68 | 175 69 | 175 70 | 190 71 | 175 72 | 158 73 | 145 74 | 135 75 | 137 76 | 135 77 | 136 78 | 139 79 | 143 80 | 152 81 | 172 82 | 174 83 | 162 84 | 168 85 | NA 86 | NA 87 | NA 88 | NA 89 | NA 90 | 178 91 | 165 92 | 158 93 | 175 94 | 175 95 | NA 96 | NA 97 | NA 98 | NA 99 | NA 100 | NA 101 | NA 102 | NA 103 | NA 104 | NA 105 | NA 106 | NA 107 | NA 108 | NA 109 | NA 110 | NA 111 | NA 112 | NA 113 | -------------------------------------------------------------------------------- /lookup-data/NUnfilled.table: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 | 1 4 | 0 5 | 5 6 | 4 7 | 3 8 | 2 9 | 1 10 | 0 11 | 1 12 | 0 13 | 5 14 | 4 15 | 3 16 | 2 17 | 1 18 | 0 19 | 1 20 | 0 21 | 9 22 | 8 23 | 7 24 | 6 25 | 5 26 | 4 27 | 3 28 | 2 29 | 1 30 | 0 31 | 5 32 | 4 33 | 3 34 | 2 35 | 1 36 | 0 37 | 1 38 | 0 39 | 9 40 | 8 41 | 7 42 | 6 43 | 5 44 | 4 45 | 3 46 | 0 47 | 1 48 | 0 49 | 5 50 | 4 51 | 3 52 | 2 53 | 1 54 | 0 55 | 1 56 | 0 57 | 9 58 | 22 59 | 11 60 | 10 61 | 9 62 | 8 63 | 7 64 | 16 65 | 5 66 | 4 67 | 3 68 | 2 69 | 1 70 | 0 71 | 9 72 | 8 73 | 7 74 | 6 75 | 5 76 | 4 77 | 3 78 | 2 79 | 1 80 | 0 81 | 5 82 | 4 83 | 3 84 | 2 85 | 1 86 | 0 87 | 1 88 | 0 89 | 9 90 | 8 91 | 21 92 | 20 93 | 19 94 | 8 95 | 7 96 | 16 97 | 5 98 | 4 99 | 3 100 | 2 101 | 1 102 | 0 103 | 5 104 | 8 105 | 7 106 | 6 107 | 5 108 | 4 109 | 3 110 | 2 111 | 1 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NValance.table: -------------------------------------------------------------------------------- 1 | 1 2 | 2 3 | 1 4 | 2 5 | 3 6 | 4 7 | 5 8 | 6 9 | 7 10 | 8 11 | 1 12 | 2 13 | 3 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 1 20 | 2 21 | 3 22 | 4 23 | 5 24 | 6 25 | 7 26 | 8 27 | 9 28 | 10 29 | 11 30 | 12 31 | 13 32 | 14 33 | 15 34 | 16 35 | 17 36 | 18 37 | 1 38 | 2 39 | 3 40 | 4 41 | 5 42 | 6 43 | 7 44 | 8 45 | 9 46 | 10 47 | 11 48 | 12 49 | 13 50 | 14 51 | 15 52 | 16 53 | 17 54 | 18 55 | 1 56 | 2 57 | 3 58 | 4 59 | 5 60 | 6 61 | 7 62 | 8 63 | 9 64 | 10 65 | 11 66 | 12 67 | 13 68 | 14 69 | 15 70 | 16 71 | 17 72 | 18 73 | 19 74 | 20 75 | 21 76 | 22 77 | 23 78 | 24 79 | 25 80 | 26 81 | 27 82 | 28 83 | 29 84 | 30 85 | 31 86 | 32 87 | 1 88 | 2 89 | 3 90 | 4 91 | 5 92 | 6 93 | 7 94 | 8 95 | 9 96 | 10 97 | 11 98 | 12 99 | 13 100 | 14 101 | 15 102 | 16 103 | 17 104 | 18 105 | 19 106 | 20 107 | 21 108 | 22 109 | 23 110 | 24 111 | 25 112 | 26 113 | -------------------------------------------------------------------------------- /lookup-data/NdUnfilled.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 9 22 | 8 23 | 7 24 | 5 25 | 5 26 | 4 27 | 3 28 | 2 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 9 40 | 8 41 | 6 42 | 5 43 | 5 44 | 3 45 | 2 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 9 58 | 9 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 9 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 9 72 | 8 73 | 7 74 | 6 75 | 5 76 | 4 77 | 3 78 | 1 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 9 90 | 8 91 | 9 92 | 9 93 | 9 94 | 0 95 | 0 96 | 9 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 8 105 | 7 106 | 6 107 | 5 108 | 4 109 | 3 110 | 1 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NdValence.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 1 22 | 2 23 | 3 24 | 5 25 | 5 26 | 6 27 | 7 28 | 8 29 | 10 30 | 10 31 | 10 32 | 10 33 | 10 34 | 10 35 | 10 36 | 10 37 | 0 38 | 0 39 | 1 40 | 2 41 | 4 42 | 5 43 | 5 44 | 7 45 | 8 46 | 10 47 | 10 48 | 10 49 | 10 50 | 10 51 | 10 52 | 10 53 | 10 54 | 10 55 | 0 56 | 0 57 | 1 58 | 1 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 1 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 1 72 | 2 73 | 3 74 | 4 75 | 5 76 | 6 77 | 7 78 | 9 79 | 10 80 | 10 81 | 10 82 | 10 83 | 10 84 | 10 85 | 10 86 | 10 87 | 0 88 | 0 89 | 1 90 | 2 91 | 1 92 | 1 93 | 1 94 | 0 95 | 0 96 | 1 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 2 105 | 3 106 | 4 107 | 5 108 | 6 109 | 7 110 | 9 111 | 10 112 | 10 113 | -------------------------------------------------------------------------------- /lookup-data/NfUnfilled.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 13 59 | 11 60 | 10 61 | 9 62 | 8 63 | 7 64 | 7 65 | 5 66 | 4 67 | 3 68 | 2 69 | 1 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 12 92 | 11 93 | 10 94 | 8 95 | 7 96 | 7 97 | 5 98 | 4 99 | 3 100 | 2 101 | 1 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NfValence.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 0 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 0 56 | 0 57 | 0 58 | 1 59 | 3 60 | 4 61 | 5 62 | 6 63 | 7 64 | 7 65 | 9 66 | 10 67 | 11 68 | 12 69 | 13 70 | 14 71 | 14 72 | 14 73 | 14 74 | 14 75 | 14 76 | 14 77 | 14 78 | 14 79 | 14 80 | 14 81 | 14 82 | 14 83 | 14 84 | 14 85 | 14 86 | 14 87 | 0 88 | 0 89 | 0 90 | 0 91 | 2 92 | 3 93 | 4 94 | 6 95 | 7 96 | 7 97 | 9 98 | 10 99 | 11 100 | 12 101 | 13 102 | 14 103 | 14 104 | 14 105 | 14 106 | 14 107 | 14 108 | 14 109 | 14 110 | 14 111 | 14 112 | 14 113 | -------------------------------------------------------------------------------- /lookup-data/NpUnfilled.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 5 6 | 4 7 | 3 8 | 2 9 | 1 10 | 0 11 | 0 12 | 0 13 | 5 14 | 4 15 | 3 16 | 2 17 | 1 18 | 0 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 5 32 | 4 33 | 3 34 | 2 35 | 1 36 | 0 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 5 50 | 4 51 | 3 52 | 2 53 | 1 54 | 0 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 5 82 | 4 83 | 3 84 | 2 85 | 1 86 | 0 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 5 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NpValence.table: -------------------------------------------------------------------------------- 1 | 0 2 | 0 3 | 0 4 | 0 5 | 1 6 | 2 7 | 3 8 | 4 9 | 5 10 | 6 11 | 0 12 | 0 13 | 1 14 | 2 15 | 3 16 | 4 17 | 5 18 | 6 19 | 0 20 | 0 21 | 0 22 | 0 23 | 0 24 | 0 25 | 0 26 | 0 27 | 0 28 | 0 29 | 0 30 | 0 31 | 1 32 | 2 33 | 3 34 | 4 35 | 5 36 | 6 37 | 0 38 | 0 39 | 0 40 | 0 41 | 0 42 | 0 43 | 0 44 | 0 45 | 0 46 | 0 47 | 0 48 | 0 49 | 1 50 | 2 51 | 3 52 | 4 53 | 5 54 | 6 55 | 0 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 0 79 | 0 80 | 0 81 | 1 82 | 2 83 | 3 84 | 4 85 | 5 86 | 6 87 | 0 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 1 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 0 111 | 0 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NsUnfilled.table: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 | 1 4 | 0 5 | 0 6 | 0 7 | 0 8 | 0 9 | 0 10 | 0 11 | 1 12 | 0 13 | 0 14 | 0 15 | 0 16 | 0 17 | 0 18 | 0 19 | 1 20 | 0 21 | 0 22 | 0 23 | 0 24 | 1 25 | 0 26 | 0 27 | 0 28 | 0 29 | 1 30 | 0 31 | 0 32 | 0 33 | 0 34 | 0 35 | 0 36 | 0 37 | 1 38 | 0 39 | 0 40 | 0 41 | 1 42 | 1 43 | 0 44 | 1 45 | 1 46 | 0 47 | 1 48 | 0 49 | 0 50 | 0 51 | 0 52 | 0 53 | 0 54 | 0 55 | 1 56 | 0 57 | 0 58 | 0 59 | 0 60 | 0 61 | 0 62 | 0 63 | 0 64 | 0 65 | 0 66 | 0 67 | 0 68 | 0 69 | 0 70 | 0 71 | 0 72 | 0 73 | 0 74 | 0 75 | 0 76 | 0 77 | 0 78 | 1 79 | 1 80 | 0 81 | 0 82 | 0 83 | 0 84 | 0 85 | 0 86 | 0 87 | 1 88 | 0 89 | 0 90 | 0 91 | 0 92 | 0 93 | 0 94 | 0 95 | 0 96 | 0 97 | 0 98 | 0 99 | 0 100 | 0 101 | 0 102 | 0 103 | 0 104 | 0 105 | 0 106 | 0 107 | 0 108 | 0 109 | 0 110 | 1 111 | 1 112 | 0 113 | -------------------------------------------------------------------------------- /lookup-data/NsValence.table: -------------------------------------------------------------------------------- 1 | 1 2 | 2 3 | 1 4 | 2 5 | 2 6 | 2 7 | 2 8 | 2 9 | 2 10 | 2 11 | 1 12 | 2 13 | 2 14 | 2 15 | 2 16 | 2 17 | 2 18 | 2 19 | 1 20 | 2 21 | 2 22 | 2 23 | 2 24 | 1 25 | 2 26 | 2 27 | 2 28 | 2 29 | 1 30 | 2 31 | 2 32 | 2 33 | 2 34 | 2 35 | 2 36 | 2 37 | 1 38 | 2 39 | 2 40 | 2 41 | 1 42 | 1 43 | 2 44 | 1 45 | 1 46 | 0 47 | 1 48 | 2 49 | 2 50 | 2 51 | 2 52 | 2 53 | 2 54 | 2 55 | 1 56 | 2 57 | 2 58 | 2 59 | 2 60 | 2 61 | 2 62 | 2 63 | 2 64 | 2 65 | 2 66 | 2 67 | 2 68 | 2 69 | 2 70 | 2 71 | 2 72 | 2 73 | 2 74 | 2 75 | 2 76 | 2 77 | 2 78 | 1 79 | 1 80 | 2 81 | 2 82 | 2 83 | 2 84 | 2 85 | 2 86 | 2 87 | 1 88 | 2 89 | 2 90 | 2 91 | 2 92 | 2 93 | 2 94 | 2 95 | 2 96 | 2 97 | 2 98 | 2 99 | 2 100 | 2 101 | 2 102 | 2 103 | 2 104 | 2 105 | 2 106 | 2 107 | 2 108 | 2 109 | 2 110 | 1 111 | 1 112 | 2 113 | -------------------------------------------------------------------------------- /lookup-data/Number.table: -------------------------------------------------------------------------------- 1 | 1 2 | 2 3 | 3 4 | 4 5 | 5 6 | 6 7 | 7 8 | 8 9 | 9 10 | 10 11 | 11 12 | 12 13 | 13 14 | 14 15 | 15 16 | 16 17 | 17 18 | 18 19 | 19 20 | 20 21 | 21 22 | 22 23 | 23 24 | 24 25 | 25 26 | 26 27 | 27 28 | 28 29 | 29 30 | 30 31 | 31 32 | 32 33 | 33 34 | 34 35 | 35 36 | 36 37 | 37 38 | 38 39 | 39 40 | 40 41 | 41 42 | 42 43 | 43 44 | 44 45 | 45 46 | 46 47 | 47 48 | 48 49 | 49 50 | 50 51 | 51 52 | 52 53 | 53 54 | 54 55 | 55 56 | 56 57 | 57 58 | 58 59 | 59 60 | 60 61 | 61 62 | 62 63 | 63 64 | 64 65 | 65 66 | 66 67 | 67 68 | 68 69 | 69 70 | 70 71 | 71 72 | 72 73 | 73 74 | 74 75 | 75 76 | 76 77 | 77 78 | 78 79 | 79 80 | 80 81 | 81 82 | 82 83 | 83 84 | 84 85 | 85 86 | 86 87 | 87 88 | 88 89 | 89 90 | 90 91 | 91 92 | 92 93 | 93 94 | 94 95 | 95 96 | 96 97 | 97 98 | 98 99 | 99 100 | 100 101 | 101 102 | 102 103 | 103 104 | 104 105 | 105 106 | 106 107 | 107 108 | 108 109 | 109 110 | 110 111 | 111 112 | 112 113 | -------------------------------------------------------------------------------- /lookup-data/OxidationStates.table: -------------------------------------------------------------------------------- 1 | -1 1 2 | 3 | 1 4 | 2 5 | 3 6 | -4 2 4 7 | -3 -2 -1 1 2 3 4 5 8 | -2 9 | -1 10 | 11 | 1 12 | 2 13 | 3 14 | -4 2 4 15 | -3 3 5 16 | -2 4 6 17 | -1 1 5 7 18 | 19 | 1 20 | 2 21 | 3 22 | 2 3 4 23 | 2 3 4 5 24 | 2 3 6 25 | 2 3 4 7 26 | 2 3 27 | 2 3 28 | 2 3 29 | 1 2 30 | 2 31 | 3 32 | 2 4 33 | -3 3 5 34 | -2 4 6 35 | -1 1 5 36 | 37 | 1 38 | 2 39 | 3 40 | 4 41 | 3 5 42 | 6 43 | 4 6 7 44 | 3 45 | 3 46 | 2 3 47 | 1 48 | 2 49 | 3 50 | 2 4 51 | -3 3 5 52 | -2 4 6 53 | -1 1 5 7 54 | 55 | 1 56 | 2 57 | 3 58 | 3 4 59 | 3 60 | 3 61 | 3 62 | 2 3 63 | 2 3 64 | 3 65 | 3 66 | 3 67 | 3 68 | 3 69 | 3 70 | 2 3 71 | 3 72 | 4 73 | 5 74 | 6 75 | 4 6 7 76 | 3 4 77 | 3 4 78 | 2 4 79 | 1 3 80 | 1 2 81 | 1 3 82 | 2 4 83 | 3 5 84 | 2 4 85 | -1 5 7 86 | 87 | 1 88 | 2 89 | 3 90 | 4 91 | 4 5 92 | 3 4 5 6 93 | 3 4 5 6 94 | 3 4 5 6 95 | 3 4 5 6 96 | 3 97 | 3 4 98 | 3 99 | 3 100 | 3 101 | 3 102 | 3 103 | 3 104 | 4 105 | 5 106 | 6 107 | 4 6 7 108 | 3 4 109 | 3 4 110 | 2 4 111 | 1 3 112 | 1 2 113 | -------------------------------------------------------------------------------- /lookup-data/Polarizability.table: -------------------------------------------------------------------------------- 1 | 0.666793 2 | 0.2050522 3 | 24.335 4 | 5.6 5 | 3.03 6 | 1.67 7 | 1.1 8 | 0.802 9 | 0.557 10 | 0.39432 11 | 24.11 12 | 10.7666666667 13 | 6.8 14 | 5.53 15 | 3.63 16 | 2.9 17 | 2.18 18 | 1.6411 19 | 43.23 20 | 25.7333333333 21 | 17.8 22 | 14.6 23 | 12.4 24 | 11.6 25 | 9.4 26 | 8.4 27 | 7.5 28 | 6.8 29 | 6.15 30 | 5.8166666667 31 | 8.12 32 | 5.84 33 | 4.31 34 | 3.77 35 | 3.05 36 | 2.4844 37 | 47.27 38 | 25.55 39 | 22.7 40 | 17.9 41 | 15.7 42 | 12.8 43 | 11.4 44 | 9.6 45 | 8.6 46 | 4.8 47 | 6.99 48 | 7.32 49 | 9.65 50 | 7.06 51 | 6.6 52 | 5.5 53 | 5.025 54 | 4.044 55 | 59.42 56 | 39.7 57 | 31.1 58 | 29.6 59 | 28.2 60 | 31.4 61 | 30.1 62 | 28.8 63 | 27.7 64 | 23.5 65 | 25.5 66 | 24.5 67 | 23.6 68 | 22.7 69 | 21.8 70 | 20.9 71 | 21.9 72 | 16.2 73 | 13.1 74 | 11.1 75 | 9.7 76 | 8.5 77 | 7.6 78 | 6.5 79 | 5.8 80 | 5.36 81 | 7.55 82 | 6.995 83 | 0.4 84 | 6.8 85 | 6 86 | 5.3 87 | 47.85 88 | 38.3 89 | 32.1 90 | 32.1 91 | 25.4 92 | 24.9 93 | 24.8 94 | 24.5 95 | 23.3 96 | 23 97 | 22.7 98 | 20.5 99 | 19.7 100 | 23.8 101 | 18.2 102 | 16.4 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | 4.06 112 | Missing 113 | -------------------------------------------------------------------------------- /lookup-data/Row.table: -------------------------------------------------------------------------------- 1 | 1 2 | 1 3 | 2 4 | 2 5 | 2 6 | 2 7 | 2 8 | 2 9 | 2 10 | 2 11 | 3 12 | 3 13 | 3 14 | 3 15 | 3 16 | 3 17 | 3 18 | 3 19 | 4 20 | 4 21 | 4 22 | 4 23 | 4 24 | 4 25 | 4 26 | 4 27 | 4 28 | 4 29 | 4 30 | 4 31 | 4 32 | 4 33 | 4 34 | 4 35 | 4 36 | 4 37 | 5 38 | 5 39 | 5 40 | 5 41 | 5 42 | 5 43 | 5 44 | 5 45 | 5 46 | 5 47 | 5 48 | 5 49 | 5 50 | 5 51 | 5 52 | 5 53 | 5 54 | 5 55 | 6 56 | 6 57 | 6 58 | 6 59 | 6 60 | 6 61 | 6 62 | 6 63 | 6 64 | 6 65 | 6 66 | 6 67 | 6 68 | 6 69 | 6 70 | 6 71 | 6 72 | 6 73 | 6 74 | 6 75 | 6 76 | 6 77 | 6 78 | 6 79 | 6 80 | 6 81 | 6 82 | 6 83 | 6 84 | 6 85 | 6 86 | 6 87 | 7 88 | 7 89 | 7 90 | 7 91 | 7 92 | 7 93 | 7 94 | 7 95 | 7 96 | 7 97 | 7 98 | 7 99 | 7 100 | 7 101 | 7 102 | 7 103 | 7 104 | 7 105 | 7 106 | 7 107 | 7 108 | 7 109 | 7 110 | 7 111 | 7 112 | 7 113 | -------------------------------------------------------------------------------- /lookup-data/ShearModulus.table: -------------------------------------------------------------------------------- 1 | Missing 2 | Missing 3 | 4.2 4 | 132 5 | Missing 6 | Missing 7 | Missing 8 | Missing 9 | Missing 10 | Missing 11 | 3.3 12 | 17 13 | 26 14 | Missing 15 | Missing 16 | Missing 17 | Missing 18 | Missing 19 | 1.3 20 | 7.4 21 | 29 22 | 44 23 | 47 24 | 115 25 | 78 26 | 82 27 | 75 28 | 76 29 | 48 30 | 43 31 | Missing 32 | Missing 33 | Missing 34 | 3.7 35 | Missing 36 | Missing 37 | Missing 38 | 6.1 39 | 26 40 | 33 41 | 38 42 | 20 43 | Missing 44 | 173 45 | 150 46 | 44 47 | 30 48 | 19 49 | Missing 50 | 18 51 | 20 52 | 16 53 | Missing 54 | Missing 55 | Missing 56 | 4.9 57 | 14 58 | 14 59 | 15 60 | 16 61 | 18 62 | 20 63 | 7.9 64 | 22 65 | 22 66 | 25 67 | 26 68 | 28 69 | 31 70 | 9.9 71 | 27 72 | 30 73 | 69 74 | 161 75 | 178 76 | 222 77 | 210 78 | 61 79 | 27 80 | Missing 81 | 2.8 82 | 5.6 83 | 12 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | 31 91 | Missing 92 | 111 93 | Missing 94 | 43 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | Missing 114 | Missing 115 | Missing 116 | Missing 117 | Missing 118 | Missing 119 | -------------------------------------------------------------------------------- /lookup-data/SpaceGroupNumber.table: -------------------------------------------------------------------------------- 1 | 194 2 | 225 3 | 229 4 | 194 5 | 166 6 | 194 7 | 194 8 | 12 9 | 15 10 | 225 11 | 229 12 | 194 13 | 225 14 | 227 15 | 2 16 | 70 17 | 64 18 | 225 19 | 229 20 | 225 21 | 194 22 | 194 23 | 229 24 | 229 25 | 217 26 | 229 27 | 194 28 | 225 29 | 225 30 | 194 31 | 64 32 | 225 33 | 166 34 | 14 35 | 64 36 | 225 37 | 229 38 | 225 39 | 194 40 | 194 41 | 229 42 | 229 43 | 194 44 | 194 45 | 225 46 | 225 47 | 225 48 | 194 49 | 139 50 | 141 51 | 166 52 | 152 53 | 64 54 | 225 55 | 229 56 | 229 57 | 194 58 | 194 59 | 194 60 | 194 61 | 194 62 | 166 63 | 229 64 | 194 65 | 194 66 | 194 67 | 194 68 | 194 69 | 194 70 | 225 71 | 194 72 | 194 73 | 229 74 | 229 75 | 194 76 | 194 77 | 225 78 | 225 79 | 225 80 | 166 81 | 194 82 | 225 83 | 12 84 | 221 85 | Missing 86 | Missing 87 | Missing 88 | 229 89 | 225 90 | 225 91 | 139 92 | 63 93 | 62 94 | 11 95 | 194 96 | 194 97 | 194 98 | 194 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | Missing 114 | Missing 115 | Missing 116 | Missing 117 | Missing 118 | Missing 119 | -------------------------------------------------------------------------------- /lookup-data/ZungerPP-r_d.table: -------------------------------------------------------------------------------- 1 | None 2 | None 3 | None 4 | None 5 | None 6 | None 7 | None 8 | None 9 | None 10 | None 11 | None 12 | None 13 | None 14 | None 15 | None 16 | None 17 | None 18 | None 19 | 0.37 20 | 0.34 21 | 0.31 22 | 0.28 23 | 0.26 24 | 0.25 25 | 0.23 26 | 0.22 27 | 0.21 28 | 0.195 29 | 0.185 30 | 0.175 31 | 0.17 32 | 0.16 33 | 0.155 34 | 0.15 35 | 0.143 36 | 0.138 37 | 0.71 38 | 0.633 39 | 0.58 40 | 0.54 41 | 0.51 42 | 0.49 43 | 0.455 44 | 0.45 45 | 0.42 46 | 0.4 47 | 0.385 48 | 0.37 49 | 0.36 50 | 0.345 51 | 0.335 52 | 0.325 53 | 0.315 54 | 0.305 55 | None 56 | 0.94 57 | 0.874 58 | None 59 | None 60 | None 61 | None 62 | None 63 | None 64 | None 65 | None 66 | None 67 | None 68 | None 69 | None 70 | None 71 | None 72 | 0.63 73 | 0.605 74 | 0.59 75 | 0.565 76 | 0.543 77 | 0.526 78 | 0.51 79 | 0.488 80 | 0.475 81 | 0.463 82 | 0.45 83 | 0.438 84 | 0.425 85 | 0.475 86 | 0.405 87 | None 88 | None 89 | None 90 | None 91 | None 92 | None 93 | None 94 | None 95 | None 96 | None 97 | None 98 | None 99 | None 100 | None 101 | None 102 | None 103 | None 104 | None 105 | None 106 | None 107 | None 108 | None 109 | None 110 | None 111 | None 112 | None 113 | -------------------------------------------------------------------------------- /lookup-data/ZungerPP-r_p.table: -------------------------------------------------------------------------------- 1 | None 2 | None 3 | 0.625 4 | 0.44 5 | 0.315 6 | 0.25 7 | 0.21 8 | 0.18 9 | 0.155 10 | 0.14 11 | 1.55 12 | 1.13 13 | 0.905 14 | 0.74 15 | 0.64 16 | 0.56 17 | 0.51 18 | 0.46 19 | 2.15 20 | 1.68 21 | 1.53 22 | 1.43 23 | 1.34 24 | 1.37 25 | 1.23 26 | 1.16 27 | 1.1 28 | 1.22 29 | 1.16 30 | 1.06 31 | 0.935 32 | 0.84 33 | 0.745 34 | 0.67 35 | 0.62 36 | 0.6 37 | 2.43 38 | 1.79 39 | 1.62 40 | 1.56 41 | 1.53 42 | 1.5 43 | 1.49 44 | 1.46 45 | 1.41 46 | 1.37 47 | 1.33 48 | 1.23 49 | 1.11 50 | 1 51 | 0.935 52 | 0.88 53 | 0.83 54 | 0.81 55 | 2.6 56 | 1.887 57 | 1.705 58 | None 59 | None 60 | None 61 | None 62 | None 63 | None 64 | None 65 | None 66 | None 67 | None 68 | None 69 | None 70 | None 71 | None 72 | 1.61 73 | 1.54 74 | 1.515 75 | 1.49 76 | 1.48 77 | 1.468 78 | 1.46 79 | 1.45 80 | 1.34 81 | 1.22 82 | 1.13 83 | 1.077 84 | 1.02 85 | 0.98 86 | 0.94 87 | None 88 | None 89 | None 90 | None 91 | None 92 | None 93 | None 94 | None 95 | None 96 | None 97 | None 98 | None 99 | None 100 | None 101 | None 102 | None 103 | None 104 | None 105 | None 106 | None 107 | None 108 | None 109 | None 110 | None 111 | None 112 | None 113 | -------------------------------------------------------------------------------- /lookup-data/ZungerPP-r_pi.table: -------------------------------------------------------------------------------- 1 | None 2 | None 3 | 0.36 4 | 0.2 5 | 0.165 6 | 0.14 7 | 0.12 8 | 0.105 9 | 0.095 10 | 0.08 11 | 0.45 12 | 0.23 13 | 0.135 14 | 0.06 15 | 0.04 16 | 0.02 17 | 0.01 18 | 0 19 | 0.61 20 | 0.36 21 | 0.31 22 | 0.28 23 | 0.25 24 | 0.3 25 | 0.24 26 | 0.21 27 | 0.18 28 | 0.26 29 | 0.28 30 | 0.24 31 | 0.175 32 | 0.12 33 | 0.075 34 | 0.055 35 | 0.04 36 | 0.04 37 | 0.76 38 | 0.37 39 | 0.3 40 | 0.295 41 | 0.3 42 | 0.28 43 | 0.33 44 | 0.315 45 | 0.3 46 | 0.29 47 | 0.285 48 | 0.245 49 | 0.17 50 | 0.12 51 | 0.105 52 | 0.09 53 | 0.075 54 | 0.06 55 | 0.89 56 | 0.372 57 | 0.33 58 | None 59 | None 60 | None 61 | None 62 | None 63 | None 64 | None 65 | None 66 | None 67 | None 68 | None 69 | None 70 | None 71 | None 72 | 0.31 73 | 0.29 74 | 0.295 75 | 0.3 76 | 0.31 77 | 0.308 78 | 0.22 79 | 0.24 80 | 0.27 81 | 0.205 82 | 0.17 83 | 0.157 84 | 0.14 85 | 0.13 86 | 0.1 87 | None 88 | None 89 | None 90 | None 91 | None 92 | None 93 | None 94 | None 95 | None 96 | None 97 | None 98 | None 99 | None 100 | None 101 | None 102 | None 103 | None 104 | None 105 | None 106 | None 107 | None 108 | None 109 | None 110 | None 111 | None 112 | None 113 | -------------------------------------------------------------------------------- /lookup-data/ZungerPP-r_s.table: -------------------------------------------------------------------------------- 1 | None 2 | None 3 | 0.985 4 | 0.64 5 | 0.48 6 | 0.39 7 | 0.33 8 | 0.285 9 | 0.25 10 | 0.22 11 | 1.1 12 | 0.9 13 | 0.77 14 | 0.68 15 | 0.6 16 | 0.54 17 | 0.5 18 | 0.46 19 | 1.54 20 | 1.32 21 | 1.22 22 | 1.15 23 | 1.09 24 | 1.07 25 | 0.99 26 | 0.95 27 | 0.92 28 | 0.96 29 | 0.88 30 | 0.82 31 | 0.76 32 | 0.72 33 | 0.67 34 | 0.615 35 | 0.58 36 | 0.56 37 | 1.67 38 | 1.42 39 | 1.32 40 | 1.265 41 | 1.23 42 | 1.22 43 | 1.16 44 | 1.145 45 | 1.11 46 | 1.08 47 | 1.045 48 | 0.985 49 | 0.94 50 | 0.88 51 | 0.83 52 | 0.79 53 | 0.755 54 | 0.75 55 | 1.71 56 | 1.515 57 | 1.375 58 | None 59 | None 60 | None 61 | None 62 | None 63 | None 64 | None 65 | None 66 | None 67 | None 68 | None 69 | None 70 | None 71 | None 72 | 1.3 73 | 1.25 74 | 1.22 75 | 1.19 76 | 1.17 77 | 1.16 78 | 1.24 79 | 1.21 80 | 1.07 81 | 1.015 82 | 0.96 83 | 0.92 84 | 0.88 85 | 0.85 86 | 0.84 87 | None 88 | None 89 | None 90 | None 91 | None 92 | None 93 | None 94 | None 95 | None 96 | None 97 | None 98 | None 99 | None 100 | None 101 | None 102 | None 103 | None 104 | None 105 | None 106 | None 107 | None 108 | None 109 | None 110 | None 111 | None 112 | None 113 | -------------------------------------------------------------------------------- /lookup-data/ZungerPP-r_sigma.table: -------------------------------------------------------------------------------- 1 | 1.25 2 | None 3 | 1.61 4 | 1.08 5 | 0.795 6 | 0.64 7 | 0.54 8 | 0.465 9 | 0.405 10 | 0.36 11 | 2.65 12 | 2.03 13 | 1.675 14 | 1.42 15 | 1.24 16 | 1.1 17 | 1.01 18 | 0.92 19 | 3.69 20 | 3 21 | 2.75 22 | 2.58 23 | 2.43 24 | 2.44 25 | 2.22 26 | 2.11 27 | 2.02 28 | 2.18 29 | 2.04 30 | 1.88 31 | 1.695 32 | 1.56 33 | 1.415 34 | 1.285 35 | 1.2 36 | 1.16 37 | 4.1 38 | 3.21 39 | 2.94 40 | 2.825 41 | 2.76 42 | 2.72 43 | 2.65 44 | 2.605 45 | 2.52 46 | 2.45 47 | 2.375 48 | 2.215 49 | 2.05 50 | 1.88 51 | 1.765 52 | 1.67 53 | 1.585 54 | 1.56 55 | 4.31 56 | 3.402 57 | 3.08 58 | 4.5 59 | 4.48 60 | 3.99 61 | 3.99 62 | 4.14 63 | 3.94 64 | 3.91 65 | 3.89 66 | 3.67 67 | 3.65 68 | 3.63 69 | 3.6 70 | 3.59 71 | 3.37 72 | 2.91 73 | 2.79 74 | 2.735 75 | 2.68 76 | 2.65 77 | 2.628 78 | 2.7 79 | 2.66 80 | 2.41 81 | 2.235 82 | 2.09 83 | 1.997 84 | 1.9 85 | 1.83 86 | 1.78 87 | 4.37 88 | 3.53 89 | 3.12 90 | 4.98 91 | 4.86 92 | 4.72 93 | 4.83 94 | 4.91 95 | 4.89 96 | None 97 | None 98 | None 99 | None 100 | None 101 | None 102 | None 103 | None 104 | None 105 | None 106 | None 107 | None 108 | None 109 | None 110 | None 111 | None 112 | None 113 | -------------------------------------------------------------------------------- /lookup-data/n_ws^third.table: -------------------------------------------------------------------------------- 1 | 1.5 2 | Missing 3 | 0.98 4 | 1.67 5 | 1.75 6 | 1.77 7 | 1.65 8 | Missing 9 | Missing 10 | Missing 11 | 0.82 12 | 1.17 13 | 1.39 14 | 1.5 15 | 1.65 16 | Missing 17 | Missing 18 | Missing 19 | 0.65 20 | 0.91 21 | 1.27 22 | 1.52 23 | 1.64 24 | 1.73 25 | 1.61 26 | 1.77 27 | 1.75 28 | 1.75 29 | 1.47 30 | 1.32 31 | 1.31 32 | 1.37 33 | 1.44 34 | Missing 35 | Missing 36 | Missing 37 | 0.6 38 | 0.84 39 | 1.21 40 | 1.41 41 | 1.64 42 | 1.77 43 | 1.81 44 | 1.83 45 | 1.76 46 | 1.67 47 | 1.36 48 | 1.24 49 | 1.17 50 | 1.24 51 | 1.26 52 | Missing 53 | Missing 54 | Missing 55 | 0.55 56 | 0.81 57 | 1.18 58 | 1.19 59 | 1.2 60 | 1.2 61 | 1.21 62 | 1.21 63 | 0.88 64 | 1.21 65 | 1.22 66 | 1.22 67 | 1.22 68 | 1.23 69 | 1.23 70 | 0.92 71 | 1.24 72 | 1.45 73 | 1.63 74 | 1.81 75 | 1.85 76 | 1.85 77 | 1.83 78 | 1.78 79 | 1.57 80 | 1.24 81 | 1.12 82 | 1.15 83 | 1.16 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | 1.28 91 | Missing 92 | 1.51 93 | Missing 94 | 1.44 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | Missing 114 | -------------------------------------------------------------------------------- /lookup-data/pair/README.txt: -------------------------------------------------------------------------------- 1 | Lookup tables for properties defined by a pair of elements. The property is assumed to be independent of the order of the elements (e.g., AB must equal BA). 2 | 3 | Each of these files have three columns: , , and 4 | 5 | B2BondLength.table 6 | Shortest distance between the A and B atom type in the B2 crystal structure, as determined by DFT 7 | Units: Angstrom 8 | Source: OQMD 9 | B2Volume.table 10 | Volume of a B2 unit cell composed of a certain pair of elements 11 | Units: Angstrom^3/atom 12 | Source: OQMD 13 | Miedema.table 14 | Mixing enthalpy for elements from Miedema's model for binary liquids 15 | Units: kJ/mol 16 | Source: Takeuchi, Inoue. Mat Trans. 46 (2005), 2817. 17 | 18 | -------------------------------------------------------------------------------- /lookup-data/phi.table: -------------------------------------------------------------------------------- 1 | 5.2 2 | Missing 3 | 2.85 4 | 5.05 5 | 5.3 6 | 6.24 7 | 6.86 8 | Missing 9 | Missing 10 | Missing 11 | 2.7 12 | 3.45 13 | 4.2 14 | 4.7 15 | 5.55 16 | Missing 17 | Missing 18 | Missing 19 | 2.25 20 | 2.55 21 | 3.25 22 | 3.8 23 | 4.25 24 | 4.65 25 | 4.45 26 | 4.93 27 | 5.1 28 | 5.2 29 | 4.45 30 | 4.1 31 | 4.1 32 | 4.55 33 | 4.8 34 | Missing 35 | Missing 36 | Missing 37 | 2.1 38 | 2.4 39 | 3.2 40 | 3.45 41 | 4.05 42 | 4.65 43 | 5.3 44 | 5.4 45 | 5.4 46 | 5.45 47 | 4.35 48 | 4.05 49 | 3.9 50 | 4.15 51 | 4.4 52 | Missing 53 | Missing 54 | Missing 55 | 1.95 56 | 2.32 57 | 3.17 58 | 3.18 59 | 3.19 60 | 3.19 61 | 3.19 62 | 3.2 63 | 2.5 64 | 3.2 65 | 3.21 66 | 3.21 67 | 3.22 68 | 3.22 69 | 3.22 70 | 2.58 71 | 3.22 72 | 3.6 73 | 4.05 74 | 4.8 75 | 5.2 76 | 5.4 77 | 5.55 78 | 5.65 79 | 5.15 80 | 4.2 81 | 3.9 82 | 4.1 83 | 4.15 84 | Missing 85 | Missing 86 | Missing 87 | Missing 88 | Missing 89 | Missing 90 | 3.3 91 | Missing 92 | 3.9 93 | Missing 94 | 3.8 95 | Missing 96 | Missing 97 | Missing 98 | Missing 99 | Missing 100 | Missing 101 | Missing 102 | Missing 103 | Missing 104 | Missing 105 | Missing 106 | Missing 107 | Missing 108 | Missing 109 | Missing 110 | Missing 111 | Missing 112 | Missing 113 | Missing 114 | -------------------------------------------------------------------------------- /models/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["regression"] -------------------------------------------------------------------------------- /models/regression/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["crystal"] -------------------------------------------------------------------------------- /models/regression/crystal/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/models/regression/crystal/__init__.py -------------------------------------------------------------------------------- /test/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["attributes", "data", "models", "io","utility", "vassal"] -------------------------------------------------------------------------------- /test/attributes/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["generators"] -------------------------------------------------------------------------------- /test/attributes/generators/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["composition", "crystal"] -------------------------------------------------------------------------------- /test/attributes/generators/composition/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/attributes/generators/composition/__init__.py -------------------------------------------------------------------------------- /test/attributes/generators/composition/testChargeDependentAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy as np 3 | import numpy.testing as np_tst 4 | from .....attributes.generators.composition.ChargeDependentAttributeGenerator\ 5 | import ChargeDependentAttributeGenerator 6 | from .....data.materials.CompositionEntry import CompositionEntry 7 | 8 | class testChargeDependentAttributeGenerator(unittest.TestCase): 9 | def test_attribute_generator(self): 10 | entries = [CompositionEntry(composition="NaCl"), CompositionEntry( 11 | composition="Fe"), CompositionEntry(composition="ZrO2"), 12 | CompositionEntry(composition="UF6"), CompositionEntry( 13 | composition="Na2CoOSe")] 14 | cg = ChargeDependentAttributeGenerator() 15 | features = cg.generate_features(entries) 16 | 17 | # NaCl. 18 | np_tst.assert_array_almost_equal([-1, 1, 2, 1.0, 0, 5.139076, 349, 19 | 3.16 - 0.93], features.values[0]) 20 | 21 | # Fe. 22 | np_tst.assert_array_equal([np.nan] * features.values[1].size, 23 | features.values[1]) 24 | 25 | # ZrO2. 26 | np_tst.assert_array_almost_equal([-2, 4, 6, 8.0 / 3, 8.0 / 9, 77.0639, 27 | 141 * 2, 3.44 - 1.33], features.values[2]) 28 | 29 | # UF6. 30 | np_tst.assert_array_almost_equal([-1, 6, 7, 12.0 / 7, 1.224489796], 31 | features.values[3][:5]) 32 | np_tst.assert_array_equal([np.nan] * 3, features.values[3][5:]) 33 | 34 | # Na2CoOSe. 35 | np_tst.assert_array_almost_equal([-2, 2, 4, 1.6, 0.48, 5.139076 * 2 / 36 | 3 + 24.96501 / 3, 141.0 + 195.0, 2.995 - 1.246666667], 37 | features.values[4]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testElementFractionAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.composition.ElementFractionAttributeGenerator \ 3 | import ElementFractionAttributeGenerator 4 | from .....data.materials.CompositionEntry import CompositionEntry 5 | from .....data.materials.util.LookUpData import LookUpData 6 | 7 | class testElementFractionAttributeGenerator(unittest.TestCase): 8 | def test_attribute_generator(self): 9 | # Make list of CompositionEntry's. 10 | entries = [CompositionEntry(composition="NaCl"), CompositionEntry( 11 | composition="Fe")] 12 | 13 | # Make generator. 14 | el = ElementFractionAttributeGenerator() 15 | 16 | # Run generator. 17 | features = el.generate_features(entries) 18 | 19 | # Test results. 20 | self.assertEquals(len(LookUpData.element_names), features.values[ 21 | 0].size) 22 | self.assertAlmostEquals(1.0, sum(features.values[0]), delta=1e-6) 23 | self.assertAlmostEquals(0.0, min(features.values[0]), delta=1e-6) 24 | self.assertAlmostEquals(0.5, features.values[0][10], delta=1e-6) 25 | self.assertAlmostEquals(1.0, sum(features.values[1]), delta=1e-6) 26 | self.assertAlmostEquals(0.0, min(features.values[1]), delta=1e-6) 27 | self.assertAlmostEquals(1.0, features.values[1][25], delta=1e-6) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testElementPairPropertyAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy as np 3 | import numpy.testing as np_tst 4 | from .....attributes.generators.composition\ 5 | .ElementPairPropertyAttributeGenerator import \ 6 | ElementPairPropertyAttributeGenerator 7 | from .....data.materials.CompositionEntry import CompositionEntry 8 | 9 | class testElementPairPropertyAttributeGenerator(unittest.TestCase): 10 | def test_attribute_generator(self): 11 | # Make list of CompositionEntry's. 12 | entries = [CompositionEntry(composition="Fe"), CompositionEntry( 13 | composition="FeAl"), CompositionEntry( 14 | composition="Fe2AlZr"), CompositionEntry( 15 | composition="FeAl2Zr")] 16 | 17 | # Make generator and add property. 18 | el = ElementPairPropertyAttributeGenerator() 19 | el.add_elemental_pair_property("B2Volume") 20 | 21 | # Run the generator. 22 | features = el.generate_features(entries) 23 | 24 | # Test results. 25 | self.assertEquals(5, len(features.columns)) 26 | 27 | # Fe. 28 | np_tst.assert_array_equal([np.nan] * 5, features.values[0]) 29 | 30 | # AlFe 31 | np_tst.assert_array_almost_equal([11.8028, 11.8028, 0, 11.8028, 0], 32 | features.values[1]) 33 | 34 | # Fe2AlZr 35 | np_tst.assert_array_almost_equal([19.3989, 11.8028, 7.5961, 14.94118, 36 | 2.510704], features.values[2]) 37 | 38 | # FeAl2Zr 39 | np_tst.assert_array_almost_equal([19.3989, 11.8028, 7.5961, 15.65082, 40 | 3.078416], features.values[3]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testElementalPropertyAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy as np 3 | import numpy.testing as np_test 4 | from .....attributes.generators.composition\ 5 | .ElementalPropertyAttributeGenerator import \ 6 | ElementalPropertyAttributeGenerator 7 | from .....data.materials.CompositionEntry import CompositionEntry 8 | 9 | class testElementalPropertyAttributeGenerator(unittest.TestCase): 10 | 11 | def test_easy(self): 12 | # Make list of CompositionEntry's. 13 | entries = [CompositionEntry(composition="NaCl"), CompositionEntry( 14 | composition="Fe2O3")] 15 | 16 | # Make generator and add property. 17 | el = ElementalPropertyAttributeGenerator(use_default_properties=False) 18 | el.add_elemental_property("Number") 19 | 20 | # Run generator. 21 | features = el.generate_features(entries) 22 | 23 | # Test results. 24 | self.assertEquals(6, features.values[0].size) 25 | 26 | # Results for NaCl. 27 | np_test.assert_array_almost_equal([14, 6, 3, 17, 11, 14], 28 | features.values[0]) 29 | 30 | # Results for Fe2O3. 31 | np_test.assert_array_almost_equal([15.2, 18, 8.64, 26, 8, 8], 32 | features.values[1]) 33 | 34 | def test_with_missing(self): 35 | # Make list of CompositionEntry's. 36 | entries = [CompositionEntry(composition="HBr")] 37 | 38 | # Make generator and add properties. 39 | el = ElementalPropertyAttributeGenerator(use_default_properties=False) 40 | el.add_elemental_property("Number") 41 | el.add_elemental_property("ZungerPP-r_d") 42 | el.add_elemental_property("Row") 43 | 44 | # Run generator. 45 | features = el.generate_features(entries) 46 | 47 | # Test results. 48 | self.assertEquals(18, features.values[0].size) 49 | 50 | # Results for HBr, only bothering testing mean and max. 51 | self.assertAlmostEquals(18, features.values[0][0], delta=1e-6) 52 | self.assertAlmostEquals(35, features.values[0][3], delta=1e-6) 53 | self.assertTrue(np.isnan(features.values[0][6])) 54 | self.assertTrue(np.isnan(features.values[0][9])) 55 | self.assertAlmostEquals(2.5, features.values[0][12], delta=1e-6) 56 | self.assertAlmostEquals(4, features.values[0][15], delta=1e-6) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testGCLPAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from math import log, sqrt 3 | import numpy.testing as np 4 | from .....attributes.generators.composition.GCLPAttributeGenerator import \ 5 | GCLPAttributeGenerator 6 | from .....data.materials.CompositionEntry import CompositionEntry 7 | 8 | class testGCLPAttributeGenerator(unittest.TestCase): 9 | def test_attribute_generator(self): 10 | # Create the hull data set. 11 | g = GCLPAttributeGenerator() 12 | g.set_phases([CompositionEntry(composition="NiAl")],[-1.0]) 13 | 14 | # Create the test set. 15 | entries = [CompositionEntry(composition="Al"), CompositionEntry( 16 | composition="Ni3Al"), CompositionEntry(composition="NiAl")] 17 | 18 | # Compute features. 19 | features = g.generate_features(entries) 20 | 21 | # Test results. 22 | np.assert_array_almost_equal([0.0, 1, 0, 0, 0], features.values[0]) 23 | np.assert_array_almost_equal([-0.5, 2, sqrt(0.125), sqrt(0.125), 24 | log(0.5)], features.values[1]) 25 | np.assert_array_almost_equal([-1.0, 1, 0, 0, 0], features.values[2]) 26 | 27 | # Set "no-count". 28 | g.set_count_phases(False) 29 | 30 | # Compute features. 31 | features = g.generate_features(entries) 32 | 33 | # Test results. 34 | np.assert_array_almost_equal([0.0, 0, 0], features.values[0]) 35 | np.assert_array_almost_equal([-0.5, sqrt(0.125), sqrt(0.125)], 36 | features.values[1]) 37 | np.assert_array_almost_equal([-1.0, 0, 0], features.values[2]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testIonicCompoundProximityAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy.testing as np_tst 3 | from .....attributes.generators.composition\ 4 | .IonicCompoundProximityAttributeGenerator import \ 5 | IonicCompoundProximityAttributeGenerator 6 | from .....data.materials.CompositionEntry import CompositionEntry 7 | 8 | class testIonicCompoundProximityAttributeGenerator(unittest.TestCase): 9 | def test_attribute_generator(self): 10 | # Make a list of CompositionEntry's. 11 | entries = [CompositionEntry(composition="Na0.9Cl1.1"), 12 | CompositionEntry(composition="CuCl2"), CompositionEntry( 13 | composition="FeAl"), CompositionEntry(composition="Fe")] 14 | 15 | # Make the generator and set options. 16 | ig = IonicCompoundProximityAttributeGenerator() 17 | ig.set_max_formula_unit(10) 18 | 19 | # Run the generator. 20 | features = ig.generate_features(entries) 21 | 22 | # Test results. 23 | self.assertEquals(1, len(features.columns)) 24 | np_tst.assert_array_almost_equal([0.1, 0, 2, 1], features.ix[:,0]) 25 | 26 | # Now decrease the maximum size to 2, which means CuCl2 should match 27 | # CuCl. 28 | ig.set_max_formula_unit(2) 29 | 30 | # Run the generator. 31 | features = ig.generate_features(entries) 32 | 33 | # Test results. 34 | self.assertEquals(1, len(features.columns)) 35 | np_tst.assert_array_almost_equal([0.1, 1.0 / 3, 2, 1], 36 | features.ix[:,0]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testIonicityAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.composition.IonicityAttributeGenerator import \ 3 | IonicityAttributeGenerator 4 | from .....data.materials.CompositionEntry import CompositionEntry 5 | 6 | class testIonicityAttributeGenerator(unittest.TestCase): 7 | def test_attribute_generator(self): 8 | # Make a list of CompositionEntry's. 9 | entries = [CompositionEntry(composition="NaCl"), CompositionEntry( 10 | composition="Al2MnCu"), CompositionEntry(composition="Fe")] 11 | 12 | # Make the generator. 13 | ig = IonicityAttributeGenerator() 14 | 15 | # Run the generator. 16 | features = ig.generate_features(entries) 17 | 18 | # Test results. 19 | self.assertEquals(3, len(features.columns)) 20 | 21 | # Results for NaCl. 22 | self.assertAlmostEquals(1, features.values[0][0], delta=1e-6) 23 | self.assertAlmostEquals(0.7115, features.values[0][1], delta=1e-2) 24 | self.assertAlmostEquals(0.3557, features.values[0][2], delta=1e-2) 25 | 26 | # Results for Al2MnCu. 27 | self.assertAlmostEquals(0, features.values[1][0], delta=1e-6) 28 | self.assertAlmostEquals(0.0301, features.values[1][1], delta=1e-2) 29 | self.assertAlmostEquals(0.0092, features.values[1][2], delta=1e-2) 30 | 31 | # Results for Fe. 32 | self.assertAlmostEquals(0, features.values[2][0], delta=1e-6) 33 | self.assertAlmostEquals(0, features.values[2][1], delta=1e-2) 34 | self.assertAlmostEquals(0, features.values[2][2], delta=1e-2) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testMeredigAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy.testing as np_tst 3 | import pandas as pd 4 | from .....attributes.generators.composition.ElementFractionAttributeGenerator \ 5 | import ElementFractionAttributeGenerator 6 | from .....attributes.generators.composition.MeredigAttributeGenerator import \ 7 | MeredigAttributeGenerator 8 | from .....attributes.generators.composition.ValenceShellAttributeGenerator \ 9 | import ValenceShellAttributeGenerator 10 | from .....data.materials.CompositionEntry import CompositionEntry 11 | 12 | class testMeredigAttributeGenerator(unittest.TestCase): 13 | def test_attribute_generator(self): 14 | # Make a list of CompositionEntry's. 15 | entries = [CompositionEntry(composition="FeO")] 16 | 17 | # Make generators. 18 | eg = ElementFractionAttributeGenerator() 19 | mg = MeredigAttributeGenerator() 20 | vg = ValenceShellAttributeGenerator() 21 | 22 | # Generate features. 23 | f1 = eg.generate_features(entries) 24 | f2 = mg.generate_features(entries) 25 | f3 = vg.generate_features(entries) 26 | 27 | # Final results. 28 | features = pd.concat([f1, f2, f3], axis=1) 29 | 30 | # Test results. 31 | self.assertEquals(129, len(features.columns)) 32 | self.assertEquals(129, features.values[0].size) 33 | 34 | self.assertEquals(0.5, features.values[0][25]) 35 | self.assertEquals(0.5, features.values[0][7]) 36 | np_tst.assert_array_almost_equal([35.92, 12.0, 3.0, 18, 17, 66, 99, 37 | 1.61, 2.635, 2, 2, 3, 0, 2.0 / 7.0, 38 | 2.0 / 7.0, 3.0 / 7.0, 0], 39 | features.values[0][112:], decimal=2) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testStoichiometricAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from math import sqrt 3 | import numpy.testing as np_tst 4 | from .....attributes.generators.composition.StoichiometricAttributeGenerator \ 5 | import StoichiometricAttributeGenerator 6 | from .....data.materials.CompositionEntry import CompositionEntry 7 | 8 | class testStoichiometricAttributeGenerator(unittest.TestCase): 9 | def test_attribute_generator(self): 10 | # Make a list of CompositionEntry's. 11 | entries = [CompositionEntry(composition="NaCl")] 12 | 13 | # Make the generator and set options. 14 | sg = StoichiometricAttributeGenerator(use_default_norms=False) 15 | sg.add_p_norm(2) 16 | sg.add_p_norm(3) 17 | 18 | # Run the generator. 19 | features = sg.generate_features(entries) 20 | 21 | # Test results. 22 | self.assertEquals(3, len(features.columns)) 23 | self.assertEquals(3, features.values[0].size) 24 | np_tst.assert_array_almost_equal([2, sqrt(0.5), 0.25 ** (1.0 / 3)], 25 | features.values[0]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testValenceShellAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy.testing as np_tst 3 | from .....attributes.generators.composition.ValenceShellAttributeGenerator import \ 4 | ValenceShellAttributeGenerator 5 | from .....data.materials.CompositionEntry import CompositionEntry 6 | 7 | class testValenceShellAttributeGenerator(unittest.TestCase): 8 | def test_attribute_generator(self): 9 | # Make a list of CompositionEntry's. 10 | entries = [CompositionEntry(composition="NaCl"), CompositionEntry( 11 | composition="CeFeO3")] 12 | 13 | # Make the generator. 14 | vg = ValenceShellAttributeGenerator() 15 | 16 | # Run the generator. 17 | features = vg.generate_features(entries) 18 | 19 | # Test results. 20 | self.assertEquals(4, len(features.columns)) 21 | self.assertEquals(4, features.values[0].size) 22 | 23 | # Results for NaCl. 24 | np_tst.assert_array_almost_equal([0.375, 0.625, 0, 0], 25 | features.values[0]) 26 | 27 | # Results for CeFeO3. 28 | np_tst.assert_array_almost_equal([2.0 / 6, 2.4 / 6, 1.4 / 6, 0.2 / 6], 29 | features.values[1]) -------------------------------------------------------------------------------- /test/attributes/generators/composition/testYangOmegaAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.composition.YangOmegaAttributeGenerator \ 3 | import YangOmegaAttributeGenerator 4 | from .....data.materials.CompositionEntry import CompositionEntry 5 | 6 | class testYangOmegaAttributeGenerator(unittest.TestCase): 7 | def test_attribute_generator(self): 8 | # Make a list of CompositionEntry's. 9 | entries = [CompositionEntry(composition="ZrHfTiCuNi"), CompositionEntry( 10 | composition="CuNi"), CompositionEntry( 11 | composition="CoCrFeNiCuAl0.3"), CompositionEntry( 12 | composition="CoCrFeNiCuAl")] 13 | 14 | # Make the generator. 15 | yg = YangOmegaAttributeGenerator() 16 | 17 | # Run the generator. 18 | features = yg.generate_features(entries) 19 | 20 | # Test results. 21 | self.assertEquals(2, len(features.columns)) 22 | 23 | # Results for ZrHfTiCuNi. 24 | self.assertAlmostEquals(0.95, features.values[0][0], delta=1e-2) 25 | self.assertAlmostEquals(0.1021, features.values[0][1], delta=1e-2) 26 | 27 | # Results for CuNi. 28 | self.assertAlmostEquals(2.22, features.values[1][0], delta=1e-2) 29 | self.assertAlmostEquals(0.0, features.values[1][1], delta=1e-2) 30 | # Miracle gives Cu+Ni the same radii as above. 31 | 32 | # Results for CoCrFeNiCuAl0.3. 33 | # Unable to reproduce paper for CoCrFeNiCuAl0.3, Ward et al. get 34 | # exactly 1/10th the value of deltaH as reported in the paper. They 35 | # have repeated this calculation by hand (read: Excel), and believe 36 | # their result to be correct. They get the same values for deltaS and 37 | # T_m. They do get the same value for CoCrFeNiCuAl, so they've 38 | # concluded this is just a typo in the paper. 39 | self.assertAlmostEquals(158.5, features.values[2][0], delta=2e-1) 40 | self.assertAlmostEquals(0.0315, features.values[2][1], delta=1e-2) 41 | 42 | # Results for CoCrFeNiCuAl. 43 | self.assertAlmostEquals(5.06, features.values[3][0], delta=2e-1) 44 | self.assertAlmostEquals(0.0482, features.values[3][1], delta=1e-2) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/attributes/generators/crystal/__init__.py -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testAPRDFAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import math 3 | import numpy.testing as np_tst 4 | from .....attributes.generators.crystal.APRDFAttributeGenerator import \ 5 | APRDFAttributeGenerator 6 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 7 | from .....vassal.data.Atom import Atom 8 | from .....vassal.data.Cell import Cell 9 | 10 | class testAPRDFAttributeGenerator(unittest.TestCase): 11 | def test(self): 12 | structure = Cell() 13 | structure.set_basis(lengths=[3.2, 3.2, 3.2], angles=[90, 90, 90]) 14 | structure.add_atom(Atom([0, 0, 0], 0)) 15 | structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 16 | structure.set_type_name(0, "Ni") 17 | structure.set_type_name(1, "Al") 18 | 19 | entry = CrystalStructureEntry(structure, name="B2-NiAl", radii=None) 20 | entries = [entry] 21 | 22 | # Create feature generator. 23 | gen = APRDFAttributeGenerator() 24 | gen.set_cut_off_distance(3.2) 25 | gen.set_num_points(2) 26 | gen.set_smoothing_parameter(100) 27 | gen.add_elemental_property("Number") 28 | 29 | # Generate features. 30 | features = gen.generate_features(entries) 31 | self.assertEquals(2, len(features.columns)) 32 | 33 | ap_rdf = features.values 34 | 35 | # Assemble known contributors. 36 | # [0] -> Number of neighbors * P_i * P_j 37 | # [1] -> Bond distance 38 | contributors = [] 39 | contributors.append([2 * 8 * 13 * 28, 3.2 * math.sqrt(3) / 2]) # A-B 40 | # 1st NN. 41 | contributors.append([6 * 13 * 13, 3.2 * 1]) # A-A 2nd NN. 42 | contributors.append([6 * 28 * 28, 3.2 * 1]) # B-B 2nd NN. 43 | contributors.append([8 * 13 * 13, 3.2 * math.sqrt(3)]) # A-A 3rd NN. 44 | contributors.append([8 * 28 * 28, 3.2 * math.sqrt(3)]) # B-B 3rd NN. 45 | 46 | eval_dist = [1.6, 3.2] 47 | expected_ap_rdf = [sum([c[0] * math.exp(-100 * (c[1] - r) 48 | ** 2) for c in 49 | contributors]) / 2 for r in eval_dist] 50 | np_tst.assert_array_almost_equal(expected_ap_rdf, ap_rdf[0]) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testChemicalOrderingAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.crystal.ChemicalOrderingAttributeGenerator \ 3 | import ChemicalOrderingAttributeGenerator 4 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | from .....vassal.data.Atom import Atom 6 | from .....vassal.data.Cell import Cell 7 | 8 | class testChemicalOrderingAttributeGenerator(unittest.TestCase): 9 | def test_results(self): 10 | # Structure of a B2 crystal. 11 | structure = Cell() 12 | structure.add_atom(Atom([0, 0, 0], 0)) 13 | structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 14 | structure.set_type_name(0, "Al") 15 | structure.set_type_name(1, "Ni") 16 | 17 | entry = CrystalStructureEntry(structure, name="B2", radii=None) 18 | entries = [entry] 19 | 20 | # Create feature generator. 21 | gen = ChemicalOrderingAttributeGenerator() 22 | gen.set_weighted(False) 23 | gen.set_shells([1, 2]) 24 | 25 | # Generate features. 26 | features = gen.generate_features(entries) 27 | 28 | # Test results. 29 | self.assertAlmostEquals(0.142857, features.values[0][0], delta=1e-6) 30 | self.assertAlmostEquals(0.04, features.values[0][1], delta=1e-6) 31 | 32 | # Now with weights. 33 | gen.set_weighted(True) 34 | features = gen.generate_features(entries) 35 | 36 | # Test results. 37 | self.assertAlmostEquals(0.551982, features.values[0][0], delta=1e-6) 38 | self.assertAlmostEquals(0.253856, features.values[0][1], delta=1e-6) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testCoordinationNumberAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.crystal.CoordinationNumberAttributeGenerator \ 3 | import CoordinationNumberAttributeGenerator 4 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | from .....vassal.data.Atom import Atom 6 | from .....vassal.data.Cell import Cell 7 | 8 | class testCoordinationNumberAttributeGenerator(unittest.TestCase): 9 | def get_generator(self): 10 | return CoordinationNumberAttributeGenerator() 11 | 12 | def expected_count(self): 13 | return 4 14 | 15 | def test_results(self): 16 | # Create Dataset. 17 | dataset = [] 18 | 19 | # Create primitive cell for B2-AlNi. 20 | structure1 = Cell() 21 | structure1.set_basis(lengths=[2.88, 2.88, 2.88], angles=[90, 90, 90]) 22 | structure1.add_atom(Atom([0, 0, 0], 0)) 23 | structure1.add_atom(Atom([0.5, 0.5, 0.5], 1)) 24 | structure1.set_type_name(0, "Al") 25 | structure1.set_type_name(1, "Ni") 26 | entry1 = CrystalStructureEntry(structure1, name="Primitive", radii=None) 27 | dataset.append(entry1) 28 | 29 | # Create Scaled Cell. 30 | structure2 = Cell() 31 | structure2.set_basis(lengths=[3.0, 3.0, 3.0], angles=[90, 90, 90]) 32 | structure2.add_atom(Atom([0, 0, 0], 0)) 33 | structure2.add_atom(Atom([0.5, 0.5, 0.5], 1)) 34 | structure2.set_type_name(0, "Al") 35 | structure2.set_type_name(1, "Ni") 36 | entry2 = CrystalStructureEntry(structure2, name="Scaled", radii=None) 37 | dataset.append(entry2) 38 | 39 | # Create a cell where A & B are swapped. 40 | structure3 = Cell() 41 | structure3.set_basis(lengths=[3.0, 3.0, 3.0], angles=[90, 90, 90]) 42 | structure3.add_atom(Atom([0, 0, 0], 0)) 43 | structure3.add_atom(Atom([0.5, 0.5, 0.5], 1)) 44 | structure3.set_type_name(0, "Al") 45 | structure3.set_type_name(1, "Ni") 46 | entry3 = CrystalStructureEntry(structure3, name="Scaled", radii=None) 47 | dataset.append(entry3) 48 | 49 | # Create a 2x1x1 supercell. 50 | structure4 = Cell() 51 | structure4.set_basis(lengths=[6.0, 3.0, 3.0], angles=[90, 90, 90]) 52 | structure4.add_atom(Atom([0, 0, 0], 0)) 53 | structure4.add_atom(Atom([0.5, 0, 0], 0)) 54 | structure4.add_atom(Atom([0.25, 0.5, 0.5], 1)) 55 | structure4.add_atom(Atom([0.75, 0.5, 0.5], 1)) 56 | structure4.set_type_name(0, "Ni") 57 | structure4.set_type_name(1, "Al") 58 | entry4 = CrystalStructureEntry(structure4, name="Primitive", radii=None) 59 | dataset.append(entry4) 60 | 61 | # Generate features. 62 | gen = self.get_generator() 63 | features = gen.generate_features(dataset) 64 | 65 | # Make sure the correct number were generated. 66 | ec = self.expected_count() 67 | self.assertEquals(ec, features.shape[1]) 68 | for i in range(len(dataset)): 69 | self.assertEquals(ec, len(features.values[i])) 70 | 71 | # Make sure scaling doesn't effect it. 72 | for i in range(ec): 73 | self.assertAlmostEquals(features.values[0][i], features.values[ 74 | 1][i], delta=1e-6) 75 | 76 | # Make sure its permutationally-invariant. 77 | for i in range(ec): 78 | self.assertAlmostEquals(features.values[0][i], features.values[ 79 | 2][i], delta=1e-6) 80 | 81 | # Make sure it passes supercell. 82 | for i in range(ec): 83 | self.assertAlmostEquals(features.values[0][i], features.values[ 84 | 3][i], delta=1e-6) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testCoulombMatrixAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.crystal.CoulombMatrixAttributeGenerator import \ 3 | CoulombMatrixAttributeGenerator 4 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | from .....vassal.data.Atom import Atom 6 | from .....vassal.data.Cell import Cell 7 | 8 | class testCoulombMatrixAttributeGenerator(unittest.TestCase): 9 | def test(self): 10 | # Make two simple structures. 11 | structure1 = Cell() 12 | structure1.add_atom(Atom([0, 0, 0], 0)) 13 | structure1.set_type_name(0, "Al") 14 | 15 | entries = [] 16 | entry1 = CrystalStructureEntry(structure1, name="Al", radii=None) 17 | entries.append(entry1) 18 | 19 | structure2 = Cell() 20 | structure2.add_atom(Atom([0, 0, 0], 0)) 21 | structure2.set_type_name(0, "Ni") 22 | structure2.add_atom(Atom([0, 0.5, 0], 1)) 23 | structure2.set_type_name(1, "Al") 24 | structure2.add_atom(Atom([0, 0, 0.5], 1)) 25 | entry2 = CrystalStructureEntry(structure2, name="NiAl2", radii=None) 26 | entries.append(entry2) 27 | 28 | # Create feature generator. 29 | gen = CoulombMatrixAttributeGenerator() 30 | gen.set_n_eigenvalues(10) 31 | 32 | # Generate features. 33 | features = gen.generate_features(entries) 34 | 35 | # Test results. 36 | self.assertEquals(10, features.shape[1]) 37 | 38 | self.assertNotAlmostEquals(0, features.values[0][0], delta=1e-6) 39 | for i in range(1, 10): 40 | self.assertAlmostEquals(0, features.values[0][i], delta=1e-6) 41 | 42 | self.assertNotAlmostEquals(0, features.values[1][0], delta=1e-6) 43 | self.assertNotAlmostEquals(0, features.values[1][1], delta=1e-6) 44 | self.assertNotAlmostEquals(0, features.values[1][2], delta=1e-6) 45 | for i in range(3, 10): 46 | self.assertAlmostEquals(0, features.values[1][i], delta=1e-6) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testEffectiveCoordinationNumberAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | from .....attributes.generators.crystal\ 2 | .EffectiveCoordinationNumberAttributeGenerator import \ 3 | EffectiveCoordinationNumberAttributeGenerator 4 | from .testCoordinationNumberAttributeGenerator import \ 5 | testCoordinationNumberAttributeGenerator 6 | 7 | class EffectiveCoordinationNumberAttributeGeneratorTest( 8 | testCoordinationNumberAttributeGenerator): 9 | def get_generator(self): 10 | return EffectiveCoordinationNumberAttributeGenerator() -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testLatticeSimilarityAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | from .....attributes.generators.crystal.LatticeSimilarityAttributeGenerator \ 2 | import LatticeSimilarityAttributeGenerator 3 | from .testCoordinationNumberAttributeGenerator import \ 4 | testCoordinationNumberAttributeGenerator 5 | 6 | class testLatticeSimilarityAttributeGenerator( 7 | testCoordinationNumberAttributeGenerator): 8 | 9 | def get_generator(self): 10 | return LatticeSimilarityAttributeGenerator() 11 | 12 | def expected_count(self): 13 | return 3 -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testLocalPropertyDifferenceAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import numpy.testing as np_tst 3 | from .....attributes.generators.crystal\ 4 | .LocalPropertyDifferenceAttributeGenerator import \ 5 | LocalPropertyDifferenceAttributeGenerator 6 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 7 | from .testCoordinationNumberAttributeGenerator import \ 8 | testCoordinationNumberAttributeGenerator 9 | from .....vassal.data.Atom import Atom 10 | from .....vassal.data.Cell import Cell 11 | 12 | class testLocalPropertyDifferenceAttributeGenerator( 13 | testCoordinationNumberAttributeGenerator): 14 | def get_generator(self): 15 | gen = LocalPropertyDifferenceAttributeGenerator() 16 | gen.clear_shells() 17 | gen.add_shells([1, 2]) 18 | gen.add_elemental_property("Electronegativity") 19 | return gen 20 | 21 | def expected_count(self): 22 | return 10 23 | 24 | def test_results2(self): 25 | # Create a B1-HHe structure. 26 | structure = Cell() 27 | basis = np.zeros((3, 3)) 28 | basis[0] = np.array([0, 0.5, 0.5]) 29 | basis[1] = np.array([0.5, 0, 0.5]) 30 | basis[2] = np.array([0.5, 0.5, 0]) 31 | structure.set_basis(basis=basis) 32 | structure.add_atom(Atom([0, 0, 0], 0)) 33 | structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 34 | structure.set_type_name(0, "H") 35 | structure.set_type_name(1, "He") 36 | 37 | entries = [CrystalStructureEntry(structure, name="B1-HHe", radii=None)] 38 | 39 | # Get the feature generator. 40 | gen = self.get_generator() 41 | gen.clear_elemental_properties() 42 | gen.add_elemental_property("Number") 43 | 44 | # Generate features. 45 | features = gen.generate_features(entries) 46 | 47 | # Test the results. 48 | self.assertEquals(self.expected_count(), features.shape[1]) 49 | np_tst.assert_array_almost_equal([1, 0, 1, 1, 0, 0, 0, 0, 0, 0], 50 | features.values[0]) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testLocalPropertyVarianceAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import numpy.testing as np_tst 2 | from .....attributes.generators.crystal\ 3 | .LocalPropertyVarianceAttributeGenerator \ 4 | import LocalPropertyVarianceAttributeGenerator 5 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 6 | from .testCoordinationNumberAttributeGenerator import \ 7 | testCoordinationNumberAttributeGenerator 8 | from .....vassal.data.Atom import Atom 9 | from .....vassal.data.Cell import Cell 10 | 11 | class testLocalPropertyVarianceAttributeGenerator( 12 | testCoordinationNumberAttributeGenerator): 13 | def get_generator(self): 14 | gen = LocalPropertyVarianceAttributeGenerator() 15 | gen.clear_shells() 16 | gen.add_shells([1, 2]) 17 | gen.add_elemental_property("Electronegativity") 18 | return gen 19 | 20 | def expected_count(self): 21 | return 10 22 | 23 | def test_results2(self): 24 | # Create a L12-H3He structure. 25 | # Structure of L12. 26 | structure = Cell() 27 | structure.add_atom(Atom([0, 0, 0], 1)) 28 | structure.add_atom(Atom([0.5, 0.5, 0], 0)) 29 | structure.add_atom(Atom([0.5, 0, 0.5], 0)) 30 | structure.add_atom(Atom([0, 0.5, 0.5], 0)) 31 | structure.set_type_name(0, "H") 32 | structure.set_type_name(1, "He") 33 | 34 | entries = [ 35 | CrystalStructureEntry(structure, name="L12-HHe", radii=None)] 36 | 37 | # Get the feature generator. 38 | gen = self.get_generator() 39 | gen.clear_shells() 40 | gen.clear_elemental_properties() 41 | gen.add_shell(1) 42 | gen.add_elemental_property("Number") 43 | 44 | # Generate features. 45 | features = gen.generate_features(entries) 46 | 47 | # Test the results. 48 | self.assertEquals(5, features.shape[1]) 49 | np_tst.assert_array_almost_equal( 50 | [0.166666667, 0.083333333, 0, 2.0 / 9, 51 | 2.0 / 9], features.values[0]) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testPRDFAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....attributes.generators.crystal.PRDFAttributeGenerator import \ 3 | PRDFAttributeGenerator 4 | from .....data.materials.CrystalStructureEntry import CrystalStructureEntry 5 | from .....vassal.data.Atom import Atom 6 | from .....vassal.data.Cell import Cell 7 | 8 | class testPRDFAttributeGenerator(unittest.TestCase): 9 | def test(self): 10 | # Make two simple structures. 11 | structure1 = Cell() 12 | structure1.add_atom(Atom([0, 0, 0], 0)) 13 | structure1.set_type_name(0, "Al") 14 | 15 | entries = [] 16 | entry1 = CrystalStructureEntry(structure1, name="Al", radii=None) 17 | entries.append(entry1) 18 | 19 | structure2 = Cell() 20 | structure2.add_atom(Atom([0, 0, 0], 0)) 21 | structure2.set_type_name(0, "Ni") 22 | structure2.add_atom(Atom([0, 0.5, 0], 1)) 23 | structure2.set_type_name(1, "Al") 24 | structure2.add_atom(Atom([0, 0, 0.5], 1)) 25 | entry2 = CrystalStructureEntry(structure2, name="NiAl2", radii=None) 26 | entries.append(entry2) 27 | 28 | # Create feature generator. 29 | gen = PRDFAttributeGenerator() 30 | gen.set_cut_off_distance(3.0) 31 | gen.set_n_points(5) 32 | gen.set_elements(entries) 33 | 34 | # Add extra element H. 35 | gen.add_element(name="H") 36 | 37 | # Generate features. 38 | features = gen.generate_features(entries) 39 | 40 | # Test results. 41 | self.assertEquals(3 * 3 * 5, features.shape[1]) 42 | self.assertEquals(3 * 3 * 5, len(features.values[0])) 43 | self.assertAlmostEquals(0, sum(features.values[0][0 : 4 * 5]), 44 | delta=1e-6) # First 4 PRDFs are H-X. 45 | self.assertTrue(max(features.values[0][4 * 5 : 5 * 5]) > 0) 46 | self.assertAlmostEquals(0, sum(features.values[0][6 * 5 : 9 * 5]), 47 | delta=1e-6) # Only Al in structure. 48 | 49 | self.assertEquals(3 * 3 * 5, len(features.values[1])) 50 | self.assertAlmostEquals(0, sum(features.values[1][0: 4 * 5]), 51 | delta=1e-6) # First 4 PRDFs are H-X. 52 | self.assertTrue(max(features.values[1][4 * 5: 5 * 5]) > 0) 53 | self.assertTrue(max(features.values[1][5 * 5: 6 * 5]) > 0) 54 | self.assertAlmostEquals(0, sum(features.values[1][6 * 5: 7 * 5]), 55 | delta=1e-6) # Only Al in structure. 56 | self.assertTrue(max(features.values[1][7 * 5: 8 * 5]) > 0) 57 | self.assertTrue(max(features.values[1][8 * 5: 9 * 5]) > 0) -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testPackingEfficiencyAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | from .....attributes.generators.crystal.PackingEfficiencyAttributeGenerator \ 2 | import PackingEfficiencyAttributeGenerator 3 | from .testCoordinationNumberAttributeGenerator import \ 4 | testCoordinationNumberAttributeGenerator 5 | 6 | class testPackingEfficiencyAttributeGenerator( 7 | testCoordinationNumberAttributeGenerator): 8 | def get_generator(self): 9 | return PackingEfficiencyAttributeGenerator() 10 | 11 | def expected_count(self): 12 | return 1 -------------------------------------------------------------------------------- /test/attributes/generators/crystal/testStructuralHeterogeneityAttributeGenerator.py: -------------------------------------------------------------------------------- 1 | from .....attributes.generators.crystal\ 2 | .StructuralHeterogeneityAttributeGenerator \ 3 | import StructuralHeterogeneityAttributeGenerator 4 | from .testCoordinationNumberAttributeGenerator import \ 5 | testCoordinationNumberAttributeGenerator 6 | 7 | class testStructuralHeterogeneityAttributeGenerator( 8 | testCoordinationNumberAttributeGenerator): 9 | def get_generator(self): 10 | return StructuralHeterogeneityAttributeGenerator() 11 | 12 | def expected_count(self): 13 | return 8 -------------------------------------------------------------------------------- /test/data/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["materials", "utilities"] -------------------------------------------------------------------------------- /test/data/materials/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["util"] -------------------------------------------------------------------------------- /test/data/materials/testAtomicStructureEntry.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from ....data.materials.CrystalStructureEntry import CrystalStructureEntry 3 | from ....vassal.data.Atom import Atom 4 | from ....vassal.data.Cell import Cell 5 | 6 | class testAtomicStructureEntry(unittest.TestCase): 7 | def test_replacement(self): 8 | # Make B2-CuZr 9 | cell = Cell() 10 | cell.add_atom(Atom([0, 0, 0], 0)) 11 | cell.add_atom(Atom([0.5, 0.5, 0.5], 1)) 12 | cell.set_type_name(0, "Cu") 13 | cell.set_type_name(1, "Zr") 14 | CuZr = CrystalStructureEntry(cell, "CuZr", None) 15 | 16 | # Run Voronoi tessellation. 17 | CuZr.compute_voronoi_tessellation() 18 | 19 | # Make B2-NiZr 20 | changes = {"Cu":"Ni"} 21 | NiZr = CuZr.replace_elements(changes) 22 | 23 | # Make sure the tessellation object did not change. 24 | self.assertTrue(CuZr.compute_voronoi_tessellation() is 25 | NiZr.compute_voronoi_tessellation()) 26 | 27 | # Make sure the two are still unchanged. 28 | self.assertAlmostEquals(0.5, CuZr.get_element_fraction(name="Cu"), 29 | delta=1e-6) 30 | self.assertAlmostEquals(0.0, CuZr.get_element_fraction(name="Ni"), 31 | delta=1e-6) 32 | self.assertAlmostEquals(0.0, NiZr.get_element_fraction(name="Cu"), 33 | delta=1e-6) 34 | self.assertAlmostEquals(0.5, NiZr.get_element_fraction(name="Ni"), 35 | delta=1e-6) 36 | 37 | # Now, change the structure such that it has fewer types. 38 | changes["Ni"] = "Zr" 39 | 40 | bccZr = NiZr.replace_elements(changes) 41 | 42 | # Make sure the structure only has one type. 43 | self.assertAlmostEquals(1.0, bccZr.get_element_fraction(name="Zr"), 44 | delta=1e-6) 45 | self.assertEquals(1, bccZr.get_structure().n_types()) 46 | 47 | self.assertFalse(NiZr.compute_voronoi_tessellation() is 48 | bccZr.compute_voronoi_tessellation()) 49 | 50 | def test_to_string(self): 51 | # Make B2-CuZr 52 | cell = Cell() 53 | cell.add_atom(Atom([0, 0, 0], 0)) 54 | cell.add_atom(Atom([0.5, 0.5, 0.5], 1)) 55 | cell.set_type_name(0, "Cu") 56 | cell.set_type_name(1, "Zr") 57 | CuZr = CrystalStructureEntry(cell, "B2", None) 58 | 59 | name = CuZr.__str__() 60 | print name 61 | self.assertTrue("CuZr" in name) 62 | self.assertTrue("B2" in name) -------------------------------------------------------------------------------- /test/data/materials/util/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/data/materials/util/__init__.py -------------------------------------------------------------------------------- /test/data/materials/util/testGCLPCalculator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import os 3 | from .....data.materials.CompositionEntry import CompositionEntry 4 | from .....data.materials.util.GCLPCalculator import GCLPCalculator 5 | from .....data.materials.util.LookUpData import LookUpData 6 | 7 | class testGCLPCalculator(unittest.TestCase): 8 | this_file_path = os.path.dirname(__file__) 9 | abs_path = os.path.join(this_file_path, "../../../test-files/") 10 | def setUp(self): 11 | self.calc = GCLPCalculator() 12 | 13 | def tearDown(self): 14 | self.calc = None 15 | 16 | def test_initialization(self): 17 | n_elem = self.calc.get_num_phases() 18 | self.assertEquals(len(LookUpData.element_names), n_elem, "Initial " 19 | "number" 20 | " of phases should be equal to 112") 21 | # Add in NaCl. 22 | NaCl = CompositionEntry("NaCl") 23 | self.calc.add_phase(NaCl, -1) 24 | self.assertEquals(1 + n_elem, self.calc.get_num_phases()) 25 | 26 | # Add in a duplicate. 27 | self.calc.add_phase(NaCl, -1) 28 | self.assertEquals(1 + n_elem, self.calc.get_num_phases()) 29 | 30 | # See if energy is updated. 31 | self.calc.add_phase(NaCl, 0) 32 | self.assertAlmostEquals(-1, self.calc.phases[NaCl], delta=1e-6) 33 | self.calc.add_phase(NaCl, -2) 34 | self.assertAlmostEquals(-2, self.calc.phases[NaCl], delta=1e-6) 35 | 36 | # Add many phases. 37 | entries = CompositionEntry.import_composition_list( 38 | self.abs_path+"small_set_comp.txt") 39 | energies = CompositionEntry.import_values_list( 40 | self.abs_path+"small_set_delta_e.txt") 41 | self.calc.add_phases(entries, energies) 42 | 43 | self.assertEquals(725, self.calc.get_num_phases(), 44 | "Total number of phases should be equal.") 45 | 46 | def test_GCLP(self): 47 | n_elem = self.calc.get_num_phases() 48 | self.assertEqual(len(LookUpData.element_names), n_elem, "Initial number" 49 | " of phases should be equal to 112") 50 | 51 | # Simple test: No phases. 52 | NaCl = CompositionEntry("NaCl") 53 | left, right = self.calc.run_GCLP(NaCl) 54 | self.assertAlmostEquals(0.0, left, delta=1e-6) 55 | self.assertEquals(2, len(right)) 56 | 57 | # Add in Na2Cl and NaCl2 to map. 58 | self.calc.add_phase(CompositionEntry("Na2Cl"), -1) 59 | self.calc.add_phase(CompositionEntry("NaCl2"), -1) 60 | left, right = self.calc.run_GCLP(NaCl) 61 | self.assertAlmostEquals(-1, left, delta=1e-6) 62 | self.assertEquals(2, len(right)) 63 | 64 | # Add NaCl to the map. 65 | self.calc.add_phase(NaCl, -2) 66 | left, right = self.calc.run_GCLP(NaCl) 67 | self.assertAlmostEquals(-2, left, delta=1e-6) 68 | self.assertEquals(1, len(right)) 69 | 70 | # Make sure it can do systems not included in original. 71 | left, right = self.calc.run_GCLP(CompositionEntry( 72 | "AlNiFeZrTiSiBrFOSeKHHe")) 73 | self.assertAlmostEquals(0.0, left, delta=1e-6) 74 | self.assertEquals(13, len(right)) -------------------------------------------------------------------------------- /test/data/utilities/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["filters", "generators"] -------------------------------------------------------------------------------- /test/data/utilities/filters/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/data/utilities/filters/__init__.py -------------------------------------------------------------------------------- /test/data/utilities/filters/testCompositionDistanceFilter.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from math import sqrt 3 | from .....data.materials.CompositionEntry import CompositionEntry 4 | from .....data.utilities.filters.CompositionDistanceFilter import \ 5 | CompositionDistanceFilter 6 | 7 | class testCompositionDistanceFilter(unittest.TestCase): 8 | def test_label(self): 9 | # Make sample list of CompositionEntry's. 10 | entries =[CompositionEntry(composition="Fe50Al50"), CompositionEntry( 11 | composition="Fe55Al45"), CompositionEntry(composition="Fe25Al75")] 12 | 13 | # Make filter. 14 | cdf = CompositionDistanceFilter() 15 | cdf.set_target_composition(CompositionEntry(composition="Fe49Al51")) 16 | cdf.set_distance_threshold(1.1) 17 | 18 | # Test #1. 19 | res = cdf.label(entries) 20 | self.assertTrue(res[0]) 21 | self.assertFalse(res[1]) 22 | self.assertFalse(res[2]) 23 | 24 | # Test #2. 25 | cdf.set_distance_threshold(7) 26 | res = cdf.label(entries) 27 | self.assertTrue(res[0]) 28 | self.assertTrue(res[1]) 29 | self.assertFalse(res[2]) 30 | 31 | def test_distances(self): 32 | # Test binary distance. 33 | self.assertAlmostEquals(0.0, 34 | CompositionDistanceFilter.compute_distance( 35 | CompositionEntry(composition="Fe"), 36 | CompositionEntry(composition="Fe"), 37 | p=-1), delta=1e-6) 38 | 39 | self.assertAlmostEquals(0.0, 40 | CompositionDistanceFilter.compute_distance( 41 | CompositionEntry(composition="Fe"), 42 | CompositionEntry(composition="Fe"), 43 | p=0), delta=1e-6) 44 | 45 | self.assertAlmostEquals(0.0, 46 | CompositionDistanceFilter.compute_distance( 47 | CompositionEntry(composition="Fe"), 48 | CompositionEntry(composition="Fe"), 49 | p=2), delta=1e-6) 50 | 51 | self.assertAlmostEquals(0.5, 52 | CompositionDistanceFilter.compute_distance( 53 | CompositionEntry(composition="FeO"), 54 | CompositionEntry(composition="Fe"), 55 | p=-1), delta=1e-6) 56 | 57 | self.assertAlmostEquals(2.0, 58 | CompositionDistanceFilter.compute_distance( 59 | CompositionEntry(composition="FeO)"), 60 | CompositionEntry(composition="Fe"), 61 | p=0), delta=1e-6) 62 | 63 | self.assertAlmostEquals(sqrt(0.5), 64 | CompositionDistanceFilter.compute_distance( 65 | CompositionEntry(composition="FeO"), 66 | CompositionEntry(composition="Fe"), 67 | p=2), delta=1e-6) -------------------------------------------------------------------------------- /test/data/utilities/generators/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/data/utilities/generators/__init__.py -------------------------------------------------------------------------------- /test/data/utilities/generators/testPhaseDiagramCompositionEntryGenerator.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....data.utilities.generators.PhaseDiagramCompositionEntryGenerator \ 3 | import PhaseDiagramCompositionEntryGenerator 4 | 5 | class testPhaseDiagramCompositionEntryGenerator(unittest.TestCase): 6 | def setUp(self): 7 | self.pg = PhaseDiagramCompositionEntryGenerator() 8 | 9 | def tearDown(self): 10 | self.pg = None 11 | 12 | def test_generate_alloy_compositions(self): 13 | self.pg.set_even_spacing(True) 14 | self.pg.set_size(5) 15 | self.pg.set_order(1, 3) 16 | 17 | comps = self.pg.generate_alloy_compositions() 18 | self.assertEquals(1, len(comps[1])) 19 | self.assertEquals(3, len(comps[2])) 20 | self.assertEquals(3, len(comps[3])) 21 | 22 | self.pg.set_order(3, 3) 23 | comps = self.pg.generate_alloy_compositions() 24 | self.assertEquals(1, len(comps)) 25 | 26 | def test_generate_crystal_compositions(self): 27 | self.pg.set_even_spacing(False) 28 | self.pg.set_size(4) 29 | self.pg.set_order(1, 3) 30 | 31 | comps = self.pg.generate_crystal_compositions() 32 | self.assertEquals(1, len(comps[1])) 33 | self.assertEquals(5, len(comps[2])) 34 | self.assertEquals(4, len(comps[3])) 35 | 36 | # Try making entries. 37 | self.pg.set_elements_by_index([0, 1, 2]) 38 | entries = self.pg.generate_entries() 39 | self.assertEquals(3 * 1 + 3 * 5 + 4, len(entries)) 40 | 41 | self.pg.set_elements_by_index([0, 1, 2, 3]) 42 | entries = self.pg.generate_entries() 43 | self.assertEquals(4 * 1 + 6 * 5 + 4 * 4, len(entries)) 44 | 45 | self.pg.set_order(2, 3) 46 | comps = self.pg.generate_crystal_compositions() 47 | self.assertEquals(2, len(comps)) -------------------------------------------------------------------------------- /test/models/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["regression"] -------------------------------------------------------------------------------- /test/models/regression/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["crystal"] -------------------------------------------------------------------------------- /test/models/regression/crystal/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/models/regression/crystal/__init__.py -------------------------------------------------------------------------------- /test/models/regression/crystal/testCoulombSineMatrixRegression.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy as np 3 | import sys 4 | from .....models.regression.crystal.CoulombSineMatrixRegression import \ 5 | CoulombSineMatrixRegression 6 | from .....vassal.data.Atom import Atom 7 | from .....vassal.data.Cell import Cell 8 | 9 | class testCoulombSineMatrixRegression(unittest.TestCase): 10 | def setUp(self): 11 | self.r = CoulombSineMatrixRegression() 12 | 13 | def tearDown(self): 14 | self.r = None 15 | 16 | def test_matrix(self): 17 | # Make a simple structure. 18 | structure = Cell() 19 | structure.add_atom(Atom([0, 0, 0], 0)) 20 | structure.set_type_name(0, "Al") 21 | 22 | # Compute the sine matrix. 23 | mat = self.r.compute_coulomb_matrix(structure) 24 | self.assertEquals(1, mat.shape[0]) 25 | self.assertEquals(1, mat.shape[1]) 26 | self.assertAlmostEquals(0.5 * 13 ** 2.4, mat[0, 0],delta=1e-6) 27 | 28 | # Add another atom and repeat. 29 | structure.add_atom(Atom([0.5, 0.5, 0.5], 0)) 30 | mat = self.r.compute_coulomb_matrix(structure) 31 | self.assertEquals(2, mat.shape[0]) 32 | self.assertEquals(2, mat.shape[1]) 33 | 34 | # Test: Is it insensitive to basis changes. 35 | new_basis = structure.get_basis() 36 | new_basis[1, 0] = 12 37 | structure.set_basis(basis=new_basis) 38 | self.assertAlmostEquals(1.0, structure.volume(), delta=1e-6) 39 | mat2 = self.r.compute_coulomb_matrix(structure) 40 | if np.linalg.norm(mat - mat2) > 1e-6: 41 | sys.stderr.write("WARNING: Not insensitive to basis changes\n") 42 | 43 | def test_representation(self): 44 | # Make a simple structure. 45 | structure = Cell() 46 | structure.add_atom(Atom([0, 0, 0], 0)) 47 | structure.set_type_name(0, "Al") 48 | 49 | # Compute the sine matrix. 50 | mat = self.r.compute_representation(structure) 51 | self.assertEquals(1, len(mat)) 52 | 53 | # Add another atom and repeat. 54 | structure.add_atom(Atom([0.5, 0.5, 0.5], 0)) 55 | mat = self.r.compute_coulomb_matrix(structure) 56 | self.assertEquals(2, len(mat)) 57 | 58 | # Test: Is it insensitive to basis changes. 59 | new_basis = structure.get_basis() 60 | new_basis[1, 0] = 12 61 | structure.set_basis(basis=new_basis) 62 | self.assertAlmostEquals(1.0, structure.volume(), delta=1e-6) 63 | mat2 = self.r.compute_representation(structure) 64 | if np.sum(mat - mat2) / len(mat) > 1e-6: 65 | sys.stderr.write("WARNING: Not insensitive to basis changes\n") 66 | 67 | def test_distance(self): 68 | # Make two simple structures. 69 | structure1 = Cell() 70 | structure1.add_atom(Atom([0, 0, 0], 0)) 71 | structure1.set_type_name(0, "Al") 72 | 73 | structure2 = Cell() 74 | structure2.add_atom(Atom([0, 0, 0], 0)) 75 | structure2.set_type_name(0, "Ni") 76 | 77 | # Compute representations of each structure. 78 | rep1 = self.r.compute_representation(structure1) 79 | rep2 = self.r.compute_representation(structure2) 80 | 81 | # Check that similarity between identical structures is 1.0. 82 | self.assertAlmostEquals(1.0, self.r.compute_similarity(rep1, rep1), 83 | delta=1e-6) 84 | self.assertAlmostEquals(1.0, self.r.compute_similarity(rep2, rep2), 85 | delta=1e-6) 86 | 87 | # Check symmetry. 88 | self.assertAlmostEquals(self.r.compute_similarity(rep1, rep2), 89 | self.r.compute_similarity(rep2, rep1), 90 | delta=1e-6) 91 | 92 | # Check that similarity between these structures is less than 1.0. 93 | self.assertTrue(self.r.compute_similarity(rep1, rep2) < 1.0) -------------------------------------------------------------------------------- /test/models/regression/crystal/testPRDFRegression.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....models.regression.crystal.PRDFRegression import PRDFRegression 3 | from .....vassal.data.Atom import Atom 4 | from .....vassal.data.Cell import Cell 5 | 6 | class testPRDFRegression(unittest.TestCase): 7 | def test_distance(self): 8 | # Make two simple structures. 9 | structure1 = Cell() 10 | structure1.add_atom(Atom([0, 0, 0], 0)) 11 | structure1.set_type_name(0, "Al") 12 | 13 | structure2 = Cell() 14 | structure2.add_atom(Atom([0, 0, 0], 0)) 15 | structure2.set_type_name(0, "Ni") 16 | 17 | r = PRDFRegression() 18 | 19 | # Compute representations of each structure. 20 | rep1 = r.compute_representation(structure1) 21 | rep2 = r.compute_representation(structure2) 22 | 23 | # Check that similarity between identical structures is 1.0. 24 | self.assertAlmostEquals(1.0, r.compute_similarity(rep1, rep1), 25 | delta=1e-6) 26 | self.assertAlmostEquals(1.0, r.compute_similarity(rep2, rep2), 27 | delta=1e-6) 28 | 29 | # Check symmetry. 30 | self.assertAlmostEquals(r.compute_similarity(rep1, rep2), 31 | r.compute_similarity(rep2, rep1), 32 | delta=1e-6) 33 | 34 | # Check that similarity between these structures is less than 1.0. 35 | self.assertTrue(r.compute_similarity(rep1, rep2) < 1.0) 36 | 37 | # Check that the similarity is, in fact, 0 38 | self.assertAlmostEquals(0, r.compute_similarity(rep1, rep2), 39 | delta=1e-6) -------------------------------------------------------------------------------- /test/test-files/1001-N1Y1.vasp: -------------------------------------------------------------------------------- 1 | Y N 2 | 1.0 3 | 2.630392 -2.630392 0.000000 4 | -2.630392 0.000000 -2.630392 5 | 2.630392 2.630392 0.000000 6 | N Y 7 | 1 1 8 | direct 9 | 0.7500022810 0.5000015207 0.2500007603 10 | 0.0000000000 0.0000000000 0.0000000000 11 | -------------------------------------------------------------------------------- /test/test-files/1004-C1.vasp: -------------------------------------------------------------------------------- 1 | C 2 | 1.0 3 | 2.456843 1.418458 2.873045 4 | -2.456843 1.418458 2.873045 5 | 0.000000 -2.836918 2.873046 6 | C 7 | 8 8 | direct 9 | 0.0112099429 0.0112099429 0.0112099350 10 | 0.5112107580 0.5112107580 0.0112100451 11 | 0.3437885997 0.3437885997 0.3437883574 12 | 0.8437905750 0.8437905750 0.3437896277 13 | 0.5112101598 0.0112107703 0.5112104571 14 | 0.0112107703 0.5112101598 0.5112104571 15 | 0.8437899768 0.3437905873 0.8437900397 16 | 0.3437905873 0.8437899768 0.8437900397 17 | -------------------------------------------------------------------------------- /test/test-files/11375-C2N1.vasp: -------------------------------------------------------------------------------- 1 | C N 2 | 1.0 3 | 10.359289 0.000000 0.000000 4 | 0.000000 10.359289 0.000000 5 | 0.000000 0.000000 10.359289 6 | C N 7 | 48 24 8 | direct 9 | 0.4045345197 0.4043346990 0.0006766874 10 | 0.0954660112 0.9043352300 0.0006766874 11 | 0.3066957588 0.3090926414 0.0026053912 12 | 0.1933028415 0.8090931723 0.0026053912 13 | 0.9043352300 0.0006766874 0.0954660112 14 | 0.5956653975 0.5006772183 0.0954660112 15 | 0.5006772183 0.4045345197 0.0956648666 16 | 0.9993224438 0.9045340853 0.0956648666 17 | 0.5026049568 0.3066957588 0.1909069242 18 | 0.9973937401 0.8066962897 0.1909069242 19 | 0.8090931723 0.0026053912 0.1933028415 20 | 0.6909074551 0.5026049568 0.1933028415 21 | 0.3090926414 0.0026053912 0.3066957588 22 | 0.1909069242 0.5026049568 0.3066957588 23 | 0.0026053912 0.3066957588 0.3090926414 24 | 0.4973941744 0.8066962897 0.3090926414 25 | 0.0006766874 0.4045345197 0.4043346990 26 | 0.4993228782 0.9045340853 0.4043346990 27 | 0.4043346990 0.0006766874 0.4045345197 28 | 0.0956648666 0.5006772183 0.4045345197 29 | 0.8066962897 0.3090926414 0.4973941744 30 | 0.6933033725 0.8090931723 0.4973941744 31 | 0.9045340853 0.4043346990 0.4993228782 32 | 0.5954655768 0.9043352300 0.4993228782 33 | 0.4045345197 0.0956648666 0.5006772183 34 | 0.0954660112 0.5956653975 0.5006772183 35 | 0.3066957588 0.1909069242 0.5026049568 36 | 0.1933028415 0.6909074551 0.5026049568 37 | 0.9043352300 0.4993228782 0.5954655768 38 | 0.5956653975 0.9993224438 0.5954655768 39 | 0.5006772183 0.0954660112 0.5956653975 40 | 0.9993224438 0.5954655768 0.5956653975 41 | 0.5026049568 0.1933028415 0.6909074551 42 | 0.9973937401 0.6933033725 0.6909074551 43 | 0.8090931723 0.4973941744 0.6933033725 44 | 0.6909074551 0.9973937401 0.6933033725 45 | 0.3090926414 0.4973941744 0.8066962897 46 | 0.1909069242 0.9973937401 0.8066962897 47 | 0.0026053912 0.1933028415 0.8090931723 48 | 0.4973941744 0.6933033725 0.8090931723 49 | 0.0006766874 0.0954660112 0.9043352300 50 | 0.4993228782 0.5954655768 0.9043352300 51 | 0.4043346990 0.4993228782 0.9045340853 52 | 0.0956648666 0.9993224438 0.9045340853 53 | 0.8066962897 0.1909069242 0.9973937401 54 | 0.6933033725 0.6909074551 0.9973937401 55 | 0.9045340853 0.0956648666 0.9993224438 56 | 0.5954655768 0.5956653975 0.9993224438 57 | 0.2248465121 0.2318981544 0.0055119613 58 | 0.2751530535 0.7318967547 0.0055119613 59 | 0.2318981544 0.0055119613 0.2248465121 60 | 0.2681023765 0.5055124922 0.2248465121 61 | 0.0055119613 0.2248465121 0.2318981544 62 | 0.4944876043 0.7248470431 0.2318981544 63 | 0.5055124922 0.2248465121 0.2681023765 64 | 0.9944881352 0.7248470431 0.2681023765 65 | 0.7318967547 0.0055119613 0.2751530535 66 | 0.7681029074 0.5055124922 0.2751530535 67 | 0.7248470431 0.2318981544 0.4944876043 68 | 0.7751526191 0.7318967547 0.4944876043 69 | 0.2248465121 0.2681023765 0.5055124922 70 | 0.2751530535 0.7681029074 0.5055124922 71 | 0.2318981544 0.4944876043 0.7248470431 72 | 0.2681023765 0.9944881352 0.7248470431 73 | 0.0055119613 0.2751530535 0.7318967547 74 | 0.4944876043 0.7751526191 0.7318967547 75 | 0.5055124922 0.2751530535 0.7681029074 76 | 0.9944881352 0.7751526191 0.7681029074 77 | 0.7318967547 0.4944876043 0.7751526191 78 | 0.7681029074 0.9944881352 0.7751526191 79 | 0.7248470431 0.2681023765 0.9944881352 80 | 0.7751526191 0.7681029074 0.9944881352 81 | -------------------------------------------------------------------------------- /test/test-files/12012-Ge2Ru2Tb1.vasp: -------------------------------------------------------------------------------- 1 | Ru Ge Tb 2 | 1.0 3 | -4.265242 0.000000 0.000000 4 | 0.000000 -4.265242 0.000000 5 | 2.132621 2.132621 4.958484 6 | Ge Ru Tb 7 | 2 2 1 8 | direct 9 | 0.6304751286 0.6304751286 0.2609507261 10 | 0.3695252420 0.3695252420 0.7390504840 11 | 0.7499995639 0.2499997983 0.4999995967 12 | 0.2499997983 0.7499995639 0.4999995967 13 | 0.0000000000 0.0000000000 0.0000000000 14 | -------------------------------------------------------------------------------- /test/test-files/1214-Zr1.vasp: -------------------------------------------------------------------------------- 1 | Zr 2 | 1.0 3 | 3.224908 0.000000 0.000000 4 | -1.612454 2.792852 0.000000 5 | 0.000000 0.000000 10.393457 6 | Zr 7 | 4 8 | direct 9 | 0.0000000000 0.0000000000 0.0000000000 10 | 0.3333330946 0.6666661893 0.2499995911 11 | 0.0000000000 0.0000000000 0.5000001443 12 | 0.6666653070 0.3333330946 0.7499997354 13 | -------------------------------------------------------------------------------- /test/test-files/1565-Sc1.vasp: -------------------------------------------------------------------------------- 1 | Sc 2 | 1.0 3 | 5.791455 0.000000 0.000000 4 | 0.000000 5.791455 0.000000 5 | 0.000000 0.000000 5.791455 6 | Sc 7 | 8 8 | direct 9 | 0.0000000000 0.0000000000 0.0000000000 10 | 0.5000004317 0.2499993525 0.0000000000 11 | 0.5000004317 0.7499997842 0.0000000000 12 | 0.0000000000 0.5000004317 0.2499993525 13 | 0.2499993525 0.0000000000 0.5000004317 14 | 0.7499997842 0.0000000000 0.5000004317 15 | 0.5000004317 0.5000004317 0.5000004317 16 | 0.0000000000 0.5000004317 0.7499997842 17 | -------------------------------------------------------------------------------- /test/test-files/16234-O2Si1.vasp: -------------------------------------------------------------------------------- 1 | Si O 2 | 1.0 3 | 5.048200 0.000000 0.000000 4 | 0.000000 6.656800 0.000000 5 | 0.000000 0.000000 4.937100 6 | O Si 7 | 8 4 8 | direct 9 | 0.0285800000 0.5685000000 0.3185100000 10 | 0.5285800000 0.9315000000 0.3185100000 11 | 0.1456900000 0.1900100000 0.4315000000 12 | 0.6456900000 0.3099900000 0.4315000000 13 | 0.4714200000 0.0685000000 0.8185100000 14 | 0.9714200000 0.4315000000 0.8185100000 15 | 0.3543100000 0.6900100000 0.9315000000 16 | 0.8543100000 0.8099900000 0.9315000000 17 | 0.0521500000 0.6250000000 0.0000000000 18 | 0.5521500000 0.8750000000 0.0000000000 19 | 0.4478500000 0.1250000000 0.5000000000 20 | 0.9478500000 0.3750000000 0.5000000000 21 | -------------------------------------------------------------------------------- /test/test-files/3315-Ge2Os2Th1.vasp: -------------------------------------------------------------------------------- 1 | Ge Os Th 2 | 1.0 3 | -4.306725 0.000000 0.000000 4 | 0.000000 -4.306725 0.000000 5 | 2.153363 2.153363 5.007736 6 | Ge Os Th 7 | 2 2 1 8 | direct 9 | 0.6282330463 0.6282330463 0.2564671940 10 | 0.3717668887 0.3717668887 0.7435336048 11 | 0.7499996773 0.2500002577 0.5000003994 12 | 0.2500002577 0.7499996773 0.5000003994 13 | 0.0000000000 0.0000000000 0.0000000000 14 | -------------------------------------------------------------------------------- /test/test-files/3778-Sr1Zn2.vasp: -------------------------------------------------------------------------------- 1 | Sr Zn 2 | 1.0 3 | 4.763636 0.000000 0.000000 4 | 2.381818 3.875242 3.892953 5 | -2.381818 -3.875242 3.892953 6 | Sr Zn 7 | 2 4 8 | direct 9 | 0.2500005489 0.7004625403 0.2004627984 10 | 0.7500002908 0.2995379734 0.7995377154 11 | 0.5634841971 0.1012317998 0.2281993544 12 | 0.0634837773 0.2718002603 0.3987678149 13 | 0.9365170624 0.7281989691 0.6012314145 14 | 0.4365166426 0.8987674296 0.7717998750 15 | -------------------------------------------------------------------------------- /test/test-files/393-Ta1.vasp: -------------------------------------------------------------------------------- 1 | Ta 2 | 1.0 3 | 10.218425 0.000000 0.000000 4 | 0.000000 10.218425 0.000000 5 | 0.000000 0.000000 5.330108 6 | Ta 7 | 30 8 | direct 9 | 0.8187122771 0.3187125217 0.0010375024 10 | 0.1812862550 0.6812869889 0.0010375024 11 | 0.0348497934 0.1289318070 0.2497003813 12 | 0.3710679483 0.4651509406 0.2497003813 13 | 0.6289315623 0.5348495487 0.2497003813 14 | 0.9651506959 0.8710677037 0.2497003813 15 | 0.4999997553 0.0000000000 0.2498561005 16 | 0.1046531143 0.3953466410 0.2499517833 17 | 0.8953473750 0.6046528697 0.2499517833 18 | 0.7612503884 0.0669633530 0.2502463365 19 | 0.5669631083 0.2612496544 0.2502463365 20 | 0.4330383596 0.7387488776 0.2502463365 21 | 0.2387501009 0.9330371363 0.2502463365 22 | 0.8186046284 0.3186048731 0.4993988865 23 | 0.1813958609 0.6813956163 0.4993988865 24 | 0.3186048731 0.1813958609 0.5005996126 25 | 0.6813956163 0.8186046284 0.5005996126 26 | 0.0669633530 0.2387501009 0.7497521626 27 | 0.2612496544 0.4330383596 0.7497521626 28 | 0.7387488776 0.5669631083 0.7497521626 29 | 0.9330371363 0.7612503884 0.7497521626 30 | 0.6046528697 0.1046531143 0.7500485919 31 | 0.3953466410 0.8953473750 0.7500485919 32 | 0.0000000000 0.4999997553 0.7501423986 33 | 0.8710677037 0.0348497934 0.7502981178 34 | 0.5348495487 0.3710679483 0.7502981178 35 | 0.4651509406 0.6289315623 0.7502981178 36 | 0.1289318070 0.9651506959 0.7502981178 37 | 0.3187125217 0.1812862550 0.9989609967 38 | 0.6812869889 0.8187122771 0.9989609967 39 | -------------------------------------------------------------------------------- /test/test-files/399-Si1.vasp: -------------------------------------------------------------------------------- 1 | Si 2 | 1.0 3 | 0.000000 7.362099 7.362099 4 | 7.362099 0.000000 7.362099 5 | 7.362099 7.362099 0.000000 6 | Si 7 | 34 8 | direct 9 | 0.0000000000 0.0000000000 0.0000000000 10 | 0.2500000340 0.2500000340 0.2500000340 11 | 0.6297911778 0.2530114034 0.2530114034 12 | 0.8641876454 0.2530114034 0.2530114034 13 | 0.2530114034 0.6297911778 0.2530114034 14 | 0.2530114034 0.8641876454 0.2530114034 15 | 0.8641862871 0.6297898195 0.2530127617 16 | 0.6297898195 0.8641862871 0.2530127617 17 | 0.8899825987 0.8899825987 0.3300526114 18 | 0.3600175711 0.3600175711 0.3600175711 19 | 0.9199475584 0.3600175711 0.3600175711 20 | 0.3600175711 0.9199475584 0.3600175711 21 | 0.9969887664 0.6202089920 0.3858138827 22 | 0.6202089920 0.9969887664 0.3858138827 23 | 0.9969887664 0.9969887664 0.3858138827 24 | 0.9969887664 0.3858138827 0.6202089920 25 | 0.3858138827 0.9969887664 0.6202089920 26 | 0.9969887664 0.9969887664 0.6202089920 27 | 0.8641862871 0.2530127617 0.6297898195 28 | 0.2530127617 0.8641862871 0.6297898195 29 | 0.2530114034 0.2530114034 0.6297911778 30 | 0.6297898195 0.2530127617 0.8641862871 31 | 0.2530127617 0.6297898195 0.8641862871 32 | 0.2530114034 0.2530114034 0.8641876454 33 | 0.8899825987 0.3300526114 0.8899825987 34 | 0.3300526114 0.8899825987 0.8899825987 35 | 0.8899825987 0.8899825987 0.8899825987 36 | 0.3600175711 0.3600175711 0.9199475584 37 | 0.6202089920 0.3858138827 0.9969887664 38 | 0.9969887664 0.3858138827 0.9969887664 39 | 0.3858138827 0.6202089920 0.9969887664 40 | 0.9969887664 0.6202089920 0.9969887664 41 | 0.3858138827 0.9969887664 0.9969887664 42 | 0.6202089920 0.9969887664 0.9969887664 43 | -------------------------------------------------------------------------------- /test/test-files/4746-Cd1Cu4Er1.vasp: -------------------------------------------------------------------------------- 1 | Er Cu Cd 2 | 1.0 3 | -3.581336 3.581336 0.000000 4 | 3.581336 0.000000 -3.581336 5 | -3.581336 -3.581336 0.000000 6 | Cd Cu Er 7 | 1 4 1 8 | direct 9 | 0.0000000000 0.0000000000 0.0000000000 10 | 0.6257217977 0.2514424784 0.3742793192 11 | 0.1228368408 0.7485586385 0.3742793192 12 | 0.6257217977 0.7485586385 0.3742793192 13 | 0.6257217977 0.2514424784 0.8771642761 14 | 0.2500002792 0.5000005585 0.7500008377 15 | -------------------------------------------------------------------------------- /test/test-files/478-Li1.vasp: -------------------------------------------------------------------------------- 1 | Li 2 | 1.0 3 | 3.143862 0.000000 0.000000 4 | 0.000000 3.143862 0.000000 5 | 0.000000 0.000000 3.143862 6 | Li 7 | 4 8 | direct 9 | 0.6250019880 0.8750002386 0.1250023061 10 | 0.3750005566 0.3750005566 0.3750005566 11 | 0.8750002386 0.1250023061 0.6250019880 12 | 0.1250023061 0.6250019880 0.8750002386 13 | -------------------------------------------------------------------------------- /test/test-files/592-Ho1.vasp: -------------------------------------------------------------------------------- 1 | Ho 2 | 1.0 3 | 4.723023 0.000000 0.000000 4 | -2.361512 4.090259 0.000000 5 | 0.000000 0.000000 6.486074 6 | Ho 7 | 4 8 | direct 9 | 0.0000000000 0.0000000000 0.2500002313 10 | 0.3333334854 0.6666668297 0.2500002313 11 | 0.0000000000 0.0000000000 0.7500006938 12 | 0.6666664251 0.3333334148 0.7500006938 13 | -------------------------------------------------------------------------------- /test/test-files/673-B1.vasp: -------------------------------------------------------------------------------- 1 | B 2 | 1.0 3 | 5.035711 0.000132 0.000092 4 | 2.664158 4.273247 0.000092 5 | 2.664158 1.478592 4.009290 6 | B 7 | 12 8 | direct 9 | 0.0101994683 0.6539919592 0.0101985375 10 | 0.6539936723 0.0101969759 0.0101985375 11 | 0.2212507852 0.6305003447 0.2212490588 12 | 0.6304988971 0.2212508862 0.2212490588 13 | 0.9898020647 0.9898018612 0.3460058705 14 | 0.7787502269 0.7787487982 0.3695010114 15 | 0.2212499749 0.2212504500 0.6305004851 16 | 0.0101990001 0.0101982499 0.6539931318 17 | 0.7787502796 0.3694997665 0.7787499435 18 | 0.3695001818 0.7787492250 0.7787499435 19 | 0.3460065294 0.9898022722 0.9898029590 20 | 0.9898007335 0.3460072890 0.9898029590 21 | -------------------------------------------------------------------------------- /test/test-files/7823-Hg2K1.vasp: -------------------------------------------------------------------------------- 1 | K Hg 2 | 1.0 3 | -4.004761 2.627733 4.504606 4 | 4.004761 -2.627733 4.504606 5 | 4.004761 2.627733 -4.504606 6 | Hg K 7 | 4 2 8 | direct 9 | 0.3370950756 0.8907156080 0.0536192005 10 | 0.3370959635 0.2834753063 0.4463806747 11 | 0.6629069224 0.7165261229 0.5536205324 12 | 0.6629047976 0.1092847111 0.9463801038 13 | 0.9486033851 0.6986027191 0.2500006660 14 | 0.0513983909 0.3013976001 0.7500005411 15 | -------------------------------------------------------------------------------- /test/test-files/8379-Ag2Pr1Si2.vasp: -------------------------------------------------------------------------------- 1 | Pr Si Ag 2 | 1.0 3 | -2.102664 2.102664 5.320220 4 | 2.102664 -2.102664 5.320220 5 | 2.102664 2.102664 -5.320220 6 | Ag Pr Si 7 | 2 1 2 8 | direct 9 | 0.7500014268 0.2500000000 0.5000014268 10 | 0.2500000000 0.7500014268 0.5000014268 11 | 0.0000000000 0.0000000000 0.0000000000 12 | 0.3913531771 0.3913531771 0.0000000000 13 | 0.6086468229 0.6086468229 0.0000000000 14 | -------------------------------------------------------------------------------- /test/test-files/846-C1.vasp: -------------------------------------------------------------------------------- 1 | C 2 | 1.0 3 | -2.056022 -2.056022 -2.056022 4 | -2.056022 2.056022 2.056022 5 | 2.056022 2.056022 -2.056022 6 | C 7 | 4 8 | direct 9 | 0.7500017023 0.0000000000 0.0000000000 10 | 0.0000000000 0.5000019455 0.2499997568 11 | 0.7500017023 0.7500017023 0.2500021887 12 | 0.5000019455 0.7500017023 0.5000019455 13 | -------------------------------------------------------------------------------- /test/utility/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["tools"] -------------------------------------------------------------------------------- /test/utility/testEqualSumCombinations.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from ...utility.EqualSumCombinations import EqualSumCombinations 3 | 4 | class testEqualSumCombinations(unittest.TestCase): 5 | def test_get_combinations(self): 6 | x = EqualSumCombinations(2, 2) 7 | self.assertTrue(len(x.get_combinations(2, 2)) == 3) 8 | x = EqualSumCombinations(2, 3) 9 | self.assertTrue(len(x.get_combinations(2, 3)) == 6) -------------------------------------------------------------------------------- /test/utility/tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/utility/tools/__init__.py -------------------------------------------------------------------------------- /test/utility/tools/testIonicCompoundFinder.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from ....data.materials.CompositionEntry import CompositionEntry 3 | from ....utility.tools.IonicCompoundFinder import IonicCompoundFinder 4 | 5 | class testIonicCompoundFinder(unittest.TestCase): 6 | def setUp(self): 7 | self.icf = IonicCompoundFinder() 8 | 9 | def tearDown(self): 10 | self.icf = None 11 | 12 | def test_NaCl(self): 13 | self.icf.set_nominal_composition(CompositionEntry(composition="NaCl")) 14 | self.icf.set_maximum_distance(0.2) 15 | self.icf.set_max_formula_unit_size(4) 16 | 17 | # Make sure it finds only one. 18 | accepted = self.icf.find_all_compounds() 19 | self.assertEquals(1, len(accepted)) 20 | 21 | def test_FeO(self): 22 | self.icf.set_nominal_composition(CompositionEntry(composition="Fe2O")) 23 | self.icf.set_maximum_distance(0.34) 24 | self.icf.set_max_formula_unit_size(5) 25 | 26 | # Make sure it finds only one (FeO). 27 | accepted = self.icf.find_all_compounds() 28 | self.assertEquals(1, len(accepted)) 29 | 30 | # Make sure it finds two (FeO, Fe2O3). 31 | self.icf.set_maximum_distance(0.54) 32 | accepted = self.icf.find_all_compounds() 33 | self.assertEquals(2, len(accepted)) 34 | self.assertEquals("FeO", accepted[0].__str__()) 35 | 36 | def test_NaBrCl(self): 37 | self.icf.set_nominal_composition(CompositionEntry( 38 | composition="Na2.1ClBr")) 39 | self.icf.set_maximum_distance(0.1) 40 | self.icf.set_max_formula_unit_size(5) 41 | 42 | # Make sure it finds only one (Na2ClBr). 43 | accepted = self.icf.find_all_compounds() 44 | self.assertEquals(1, len(accepted)) 45 | 46 | def test_Ba2As2S(self): 47 | self.icf.set_nominal_composition(CompositionEntry( 48 | composition="Ba2As2S")) 49 | self.icf.set_maximum_distance(0.35) 50 | self.icf.set_max_formula_unit_size(7) 51 | 52 | # Make sure it finds Ba4As2S. 53 | accepted = self.icf.find_all_compounds() 54 | self.assertTrue(CompositionEntry(composition="Ba4As2S") in accepted) -------------------------------------------------------------------------------- /test/utility/tools/testOxidationStateGuesser.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy.testing as np 3 | from ....data.materials.CompositionEntry import CompositionEntry 4 | from ....data.materials.util.LookUpData import LookUpData 5 | from ....utility.tools.OxidationStateGuesser import OxidationStateGuesser 6 | 7 | class testOxidationStateGuesser(unittest.TestCase): 8 | def test_guesser(self): 9 | ox = OxidationStateGuesser() 10 | ox.set_oxidationstates(LookUpData.load_property("OxidationStates")) 11 | ox.set_electronegativity(LookUpData.load_property("Electronegativity")) 12 | 13 | res = ox.get_possible_states(CompositionEntry(composition="NaCl")) 14 | self.assertEquals(1, len(res)) 15 | np.assert_array_equal([1, -1], res[0]) 16 | 17 | res = ox.get_possible_states(CompositionEntry(composition="Fe2O3")) 18 | self.assertEquals(1, len(res)) 19 | np.assert_array_equal([3, -2], res[0]) 20 | 21 | res = ox.get_possible_states(CompositionEntry(composition="NaHCO3")) 22 | self.assertEquals(1, len(res)) 23 | np.assert_array_equal([10, 0, 5, 7], CompositionEntry( 24 | composition="NaHCO3").get_element_ids()) 25 | np.assert_array_equal([1, 1, 4, -2], res[0]) 26 | 27 | res = ox.get_possible_states(CompositionEntry(composition="NH3")) 28 | self.assertEquals(2, len(res)) 29 | np.assert_array_equal([0, 6], CompositionEntry( 30 | composition="NH3").get_element_ids()) 31 | np.assert_array_equal([1, -3], res[0]) 32 | 33 | res = ox.get_possible_states(CompositionEntry(composition="NaAl")) 34 | self.assertEquals(0, len(res)) 35 | 36 | res = ox.get_possible_states(CompositionEntry(composition="PbTiO3")) 37 | self.assertEquals(2, len(res)) 38 | np.assert_array_equal([21, 81, 7], CompositionEntry( 39 | composition="PbTiO3").get_element_ids()) 40 | np.assert_array_equal([4, 2, -2], res[0]) -------------------------------------------------------------------------------- /test/vassal/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["analysis", "data", "geometry", "io", "util"] -------------------------------------------------------------------------------- /test/vassal/analysis/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["voronoi"] -------------------------------------------------------------------------------- /test/vassal/analysis/testAPRDFAnalysis.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import math 3 | from ....vassal.analysis.APRDFAnalysis import APRDFAnalysis 4 | import numpy.testing as np_tst 5 | from ....vassal.data.Atom import Atom 6 | from ....vassal.data.Cell import Cell 7 | 8 | class testAPRDFAnalysis(unittest.TestCase): 9 | def setUp(self): 10 | # Make the analysis tool. 11 | self.tool = APRDFAnalysis() 12 | 13 | def tearDown(self): 14 | self.tool = None 15 | 16 | def test_eval_distance(self): 17 | # Define the settings. 18 | self.tool.set_n_windows(3) 19 | self.tool.set_cut_off_distance(3.0) 20 | 21 | # Test result. 22 | np_tst.assert_array_almost_equal([1, 2, 3], 23 | self.tool.get_evaluation_distances()) 24 | 25 | def test_APRDF(self): 26 | # Create a B2 structure with lattice parameter of 1. 27 | structure = Cell() 28 | structure.add_atom(Atom([0, 0, 0], 0)) 29 | structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 30 | 31 | self.tool.set_n_windows(2) 32 | self.tool.set_cut_off_distance(1.0) 33 | self.tool.set_smoothing_factor(100) 34 | 35 | self.tool.analyze_structure(structure) 36 | 37 | # Trivial: Properties == 0. 38 | ap_rdf = self.tool.compute_APRDF([0, 0]) 39 | np_tst.assert_array_almost_equal([0.5, 1], 40 | self.tool.get_evaluation_distances()) 41 | np_tst.assert_array_almost_equal([0, 0], ap_rdf) 42 | 43 | # Actual case. 44 | ap_rdf = self.tool.compute_APRDF([1, 2]) 45 | 46 | # Assemble known contributors. 47 | # [0] -> Number of neighbors * P_i * P_j 48 | # [1] -> Bond distance 49 | contributors = [] 50 | contributors.append([2 * 8 * 2 * 1, math.sqrt(3) / 2]) # A-B 1st NN. 51 | contributors.append([6 * 1 * 1, 1]) # A-A 2nd NN. 52 | contributors.append([6 * 2 * 2, 1]) # B-B 2nd NN. 53 | contributors.append([8 * 1 * 1, math.sqrt(3)]) # A-A 3rd NN. 54 | contributors.append([8 * 2 * 2, math.sqrt(3)]) # B-B 3rd NN. 55 | 56 | eval_dist = [0.5, 1] 57 | expected_ap_rdf = [sum([c[0] * math.exp(-100 * (c[1] - r) 58 | ** 2) for c in contributors]) / 2 for r in eval_dist] 59 | np_tst.assert_array_almost_equal(expected_ap_rdf, ap_rdf, decimal=3) 60 | 61 | def test_unit_cell_choice(self): 62 | # Create a B2 structure with lattice parameter of 1. 63 | structure = Cell() 64 | structure.add_atom(Atom([0, 0, 0], 0)) 65 | structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 66 | 67 | # Create a 2x1x1 supercell. 68 | supercell = Cell() 69 | supercell.set_basis(lengths=[2, 1, 1], angles=[90, 90, 90]) 70 | supercell.add_atom(Atom([0, 0, 0], 0)) 71 | supercell.add_atom(Atom([0.5, 0, 0], 0)) 72 | supercell.add_atom(Atom([0.25, 0.5, 0.5], 1)) 73 | supercell.add_atom(Atom([0.75, 0.5, 0.5], 1)) 74 | 75 | self.tool.set_cut_off_distance(3.0) 76 | self.tool.set_n_windows(10) 77 | self.tool.set_smoothing_factor(4) 78 | 79 | 80 | # Compute the primitive cell AP-RDF. 81 | self.tool.analyze_structure(structure) 82 | p_ap_rdf = self.tool.compute_APRDF([1, 2]) 83 | 84 | # Compute the supercell AP-RDF. 85 | self.tool.analyze_structure(supercell) 86 | sc_ap_rdf = self.tool.compute_APRDF([1, 2]) 87 | 88 | # Compare results. 89 | np_tst.assert_array_almost_equal(p_ap_rdf, sc_ap_rdf) -------------------------------------------------------------------------------- /test/vassal/analysis/testPairDistanceAnalysis.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from numpy.linalg import norm 3 | from ....vassal.analysis.PairDistanceAnalysis import PairDistanceAnalysis 4 | from ....vassal.data.Atom import Atom 5 | from ....vassal.data.Cell import Cell 6 | 7 | class testPairDistanceAnalysis(unittest.TestCase): 8 | def setUp(self): 9 | self.structure = Cell() 10 | self.structure.set_basis(lengths=[1, 1, 1], angles=[90, 90, 90]) 11 | self.structure.add_atom(Atom([0, 0, 0], 0)) 12 | self.pda = PairDistanceAnalysis() 13 | self.pda.analyze_structure(self.structure) 14 | 15 | def tearDown(self): 16 | self.structure = None 17 | self.pda = None 18 | 19 | def test_get_all_neighbors_of_atom(self): 20 | # With orthorhombic basis. 21 | self.pda.set_cutoff_distance(1.1) 22 | output = self.pda.get_all_neighbors_of_atom(0) 23 | self.assertEquals(6, len(output)) 24 | self.assertAlmostEquals(1.0, output[0][1], delta=1e-6) 25 | 26 | # Adding a second atom. 27 | self.structure.add_atom(Atom([0.5, 0.5, 0.5], 0)) 28 | output = self.pda.get_all_neighbors_of_atom(0) 29 | self.assertEquals(14, len(output)) 30 | 31 | # Altering the basis to something weird. 32 | new_basis = self.structure.get_basis() 33 | new_basis[1][0] = 14 34 | output = self.pda.get_all_neighbors_of_atom(0) 35 | self.assertEquals(14, len(output)) 36 | 37 | # Check that images match up. 38 | center_pos = self.structure.get_atom(0).get_position_cartesian() 39 | for image in output: 40 | v = image[0].get_position() - center_pos 41 | self.assertAlmostEquals(image[1], norm(v), delta=1e-6) 42 | 43 | def test_PRDF(self): 44 | # With orthorhombic basis. 45 | self.pda.set_cutoff_distance(2.1) 46 | 47 | # Run code. 48 | prdf = self.pda.compute_PRDF(50) 49 | self.assertEquals(1, len(prdf)) 50 | self.assertEquals(1, len(prdf[0])) 51 | self.assertEquals(50, len(prdf[0][0])) 52 | 53 | # Make sure that it finds 4 peaks. 54 | n_peaks = 0 55 | for val in prdf[0][0]: 56 | if val > 0: 57 | n_peaks += 1 58 | 59 | self.assertEquals(4, n_peaks) 60 | 61 | # Add another atom, repeat. 62 | self.structure.add_atom(Atom([0.5, 0.5, 0.5], 1)) 63 | 64 | # Run again. 65 | prdf = self.pda.compute_PRDF(50) 66 | self.assertEquals(2, len(prdf)) 67 | self.assertEquals(2, len(prdf[0])) 68 | self.assertEquals(50, len(prdf[0][0])) 69 | 70 | # Make sure A-B prdf has 2 peaks. 71 | n_peaks = 0 72 | for val in prdf[0][1]: 73 | if val > 0: 74 | n_peaks += 1 75 | 76 | self.assertEquals(2, n_peaks) 77 | 78 | # Increase basis. 79 | self.structure.set_basis(lengths=[2, 2, 2], angles=[90, 90, 90]) 80 | self.pda.analyze_structure(self.structure) 81 | 82 | # Run again. 83 | prdf = self.pda.compute_PRDF(50) 84 | self.assertEquals(2, len(prdf)) 85 | self.assertEquals(2, len(prdf[0])) 86 | self.assertEquals(50, len(prdf[0][0])) 87 | 88 | # Make sure A-B prdf has 1 peaks. 89 | n_peaks = 0 90 | for val in prdf[0][1]: 91 | if val > 0: 92 | n_peaks += 1 93 | 94 | self.assertEquals(1, n_peaks) -------------------------------------------------------------------------------- /test/vassal/analysis/voronoi/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/vassal/analysis/voronoi/__init__.py -------------------------------------------------------------------------------- /test/vassal/analysis/voronoi/testVoronoiVertex.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from .....vassal.analysis.voronoi.VoronoiEdge import VoronoiEdge 3 | from .....vassal.analysis.voronoi.VoronoiFace import VoronoiFace 4 | from .....vassal.analysis.voronoi.VoronoiVertex import VoronoiVertex 5 | from .....vassal.data.Atom import Atom 6 | from .....vassal.data.AtomImage import AtomImage 7 | from .....vassal.data.Cell import Cell 8 | 9 | class testVoronoiVertex(unittest.TestCase): 10 | def test_creation(self): 11 | # Make a simple crystal. 12 | cell = Cell() 13 | cell.add_atom(Atom([0, 0, 0], 0)) 14 | 15 | # Initialize faces. 16 | image = AtomImage(cell.get_atom(0), [0, 0, 1]) 17 | face1 = VoronoiFace(cell.get_atom(0), image, radical=True) 18 | image = AtomImage(cell.get_atom(0), [0, 1, 0]) 19 | face2 = VoronoiFace(cell.get_atom(0), image, radical=True) 20 | image = AtomImage(cell.get_atom(0), [1, 0, 0]) 21 | face3 = VoronoiFace(cell.get_atom(0), image, radical=True) 22 | 23 | # Create edges. 24 | edge1 = VoronoiEdge(face1, face2) 25 | edge2 = VoronoiEdge(face1, face3) 26 | 27 | # Create vertex. 28 | vertex = VoronoiVertex(edge1=edge1, edge2=edge2) 29 | 30 | # Test properties. 31 | self.assertEquals(edge2, vertex.get_previous_edge()) 32 | self.assertEquals(edge1, vertex.get_next_edge()) 33 | 34 | # Make sure the order of edges on creation doesn't matter. 35 | self.assertEquals(vertex, VoronoiVertex(edge1=edge2, edge2=edge1)) 36 | 37 | # Create a new vertex, ensure that it is different. 38 | edge3 = VoronoiEdge(face2, face3) 39 | self.assertFalse(vertex.__eq__(VoronoiVertex(edge1=edge3, 40 | edge2=edge2))) -------------------------------------------------------------------------------- /test/vassal/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/vassal/data/__init__.py -------------------------------------------------------------------------------- /test/vassal/io/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/vassal/io/__init__.py -------------------------------------------------------------------------------- /test/vassal/io/testVASP5IO.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import os 3 | import numpy.testing as np_tst 4 | from ....vassal.data.Atom import Atom 5 | from ....vassal.data.Cell import Cell 6 | from ....vassal.io.VASP5IO import VASP5IO 7 | 8 | class testVASP5IO(unittest.TestCase): 9 | def test_conversion(self): 10 | # Make an FCC cell. 11 | cell = Cell() 12 | cell.set_basis(lengths=[3.5, 3.6, 3.4], angles=[89, 90, 91]) 13 | cell.add_atom(Atom([0, 0, 0], 0)) 14 | cell.add_atom(Atom([0.5, 0.5, 0], 1)) 15 | cell.add_atom(Atom([0.5, 0, 0.5], 1)) 16 | cell.add_atom(Atom([0, 0.5, 0.5], 1)) 17 | cell.set_type_name(0, "Al") 18 | cell.set_type_name(1, "Ni") 19 | 20 | # Convert it to string. 21 | vio = VASP5IO() 22 | temp = vio.convert_structure_to_string(cell) 23 | 24 | # Convert it back. 25 | new_cell = vio.parse_file(list_of_lines=temp) 26 | 27 | # Check to make sure everything is good. 28 | self.assertAlmostEquals(cell.volume(), new_cell.volume(), delta=1e-4) 29 | self.assertEquals(cell.n_types(), new_cell.n_types()) 30 | np_tst.assert_array_almost_equal(cell.get_lattice_vectors()[1], 31 | new_cell.get_lattice_vectors()[1], 32 | decimal=4) 33 | new_temp = vio.convert_structure_to_string(new_cell) 34 | np_tst.assert_equal(temp, new_temp) 35 | 36 | def test_parse_from_file(self): 37 | vio = VASP5IO() 38 | this_file_path = os.path.dirname(__file__) 39 | abs_path = os.path.join(this_file_path, "../../test-files/") 40 | cell = vio.parse_file(file_name=abs_path+"393-Ta1.vasp") 41 | self.assertAlmostEquals(556.549, cell.volume(), delta=1e-2) 42 | self.assertAlmostEquals(10.218, cell.get_lattice_vectors()[0][0], 43 | delta=1e-2) 44 | self.assertEquals(30, cell.n_atoms()) 45 | np_tst.assert_array_almost_equal([0.681, 0.818, 0.998], 46 | cell.get_atom(29).get_position(), 47 | decimal=2) -------------------------------------------------------------------------------- /test/vassal/util/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/test/vassal/util/__init__.py -------------------------------------------------------------------------------- /test/vassal/util/testVectorCombinationComputer.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import numpy as np 3 | import numpy.testing as np_tst 4 | from ....vassal.util.VectorCombinationComputer import VectorCombinationComputer 5 | import math 6 | 7 | class testVectorCombinationComputer(unittest.TestCase): 8 | def setUp(self): 9 | self.input = list(np.identity(3)) 10 | 11 | def tearDown(self): 12 | self.input = None 13 | 14 | def test_combination(self): 15 | computer = VectorCombinationComputer(self.input, 1) 16 | 17 | v = np.array([1, 0, 0]) 18 | np_tst.assert_array_almost_equal(v, computer.compute_vector(v)) 19 | v = np.array([0, 1, 0]) 20 | np_tst.assert_array_almost_equal(v, computer.compute_vector(v)) 21 | v = np.array([0, 0, 1]) 22 | np_tst.assert_array_almost_equal(v, computer.compute_vector(v)) 23 | v = np.array([-2, 5, 3]) 24 | np_tst.assert_array_almost_equal(v, computer.compute_vector(v)) 25 | 26 | def test_collection(self): 27 | computer = VectorCombinationComputer(self.input, 1) 28 | self.assertEquals(7, len(computer.get_vectors())) 29 | 30 | computer = VectorCombinationComputer(self.input, math.sqrt(2) * 1.001) 31 | self.assertEquals(1 + 6 + 12, len(computer.get_vectors())) 32 | 33 | computer = VectorCombinationComputer(self.input, math.sqrt(2) * 34 | 1.001, include_zero=False) 35 | self.assertEquals(6 + 12, len(computer.get_vectors())) 36 | 37 | computer = VectorCombinationComputer(self.input, 8) 38 | self.assertEquals(len(computer.get_vectors()), 39 | len(computer.get_vectors())) 40 | 41 | def test_collection_oblique(self): 42 | self.input[1][0] = 8 43 | 44 | computer = VectorCombinationComputer(self.input, 1) 45 | self.assertEquals(7, len(computer.get_vectors())) 46 | 47 | computer = VectorCombinationComputer(self.input, math.sqrt(2) * 1.001) 48 | self.assertEquals(1 + 6 + 12, len(computer.get_vectors())) -------------------------------------------------------------------------------- /utility/EqualSumCombinations.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | class EqualSumCombinations: 4 | """Class to generate all combinations of non-negative integers that have 5 | equal sum. 6 | 7 | """ 8 | def __init__(self, sum_, size): 9 | """Constructor to initialize the variables. 10 | 11 | Parameters 12 | ---------- 13 | sum_ : int 14 | Desired sum (must be greater than 0). 15 | size : int 16 | Number of integers (must be greater than 1). 17 | 18 | Raises 19 | ------ 20 | ValueError 21 | If sum is less than 2. 22 | """ 23 | if sum_ <= 0: 24 | raise ValueError("Sum must be positive.") 25 | if size < 2: 26 | raise ValueError("Size must be greater than 1.") 27 | 28 | self.dp = np.zeros((sum_+1, size+1), dtype=object) 29 | self.combs = self.get_combinations(sum_, size) 30 | 31 | def get_combinations(self, sum, n): 32 | """A recursive function to generate the list of all non-negative 33 | integer combinations of a given size that have a given sum. 34 | 35 | Parameters 36 | ---------- 37 | sum : int 38 | Desired sum. 39 | n : int 40 | Desired size. 41 | 42 | Returns 43 | ------- 44 | type : array-like 45 | A list containing the lists of combinations. 46 | 47 | """ 48 | 49 | # Check if the list of lists has already been generated. If yes, 50 | # return the value. 51 | if self.dp[sum][n]: 52 | return self.dp[sum][n] 53 | 54 | # Initialize list and check special cases first. 55 | tmp_list = [] 56 | if n == 1: 57 | tmp_list = [[sum]] 58 | elif sum == 0: 59 | tmp_list = [[0] * n] 60 | else: 61 | for i in xrange(sum, -1, -1): 62 | for l in self.get_combinations(sum - i, n - 1): 63 | tmp_list.append([i]+l) 64 | 65 | # Store value into the numpy array before returning it. 66 | self.dp[sum][n] = tmp_list 67 | return tmp_list -------------------------------------------------------------------------------- /utility/EqualSumCombinations.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/EqualSumCombinations.pyc -------------------------------------------------------------------------------- /utility/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["tools"] -------------------------------------------------------------------------------- /utility/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/__init__.pyc -------------------------------------------------------------------------------- /utility/tools/IonicCompoundFinder.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/tools/IonicCompoundFinder.pyc -------------------------------------------------------------------------------- /utility/tools/OxidationStateGuesser.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/tools/OxidationStateGuesser.pyc -------------------------------------------------------------------------------- /utility/tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/tools/__init__.py -------------------------------------------------------------------------------- /utility/tools/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/utility/tools/__init__.pyc -------------------------------------------------------------------------------- /vassal/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["analysis", "data", "geometry", "io", "util"] -------------------------------------------------------------------------------- /vassal/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/__init__.pyc -------------------------------------------------------------------------------- /vassal/analysis/__init__.py: -------------------------------------------------------------------------------- 1 | __all__ = ["voronoi"] -------------------------------------------------------------------------------- /vassal/analysis/voronoi/VoronoiTessellationCalculator.py: -------------------------------------------------------------------------------- 1 | # coding=utf-8 2 | from ..PairDistanceAnalysis import PairDistanceAnalysis 3 | from ..voronoi.VoronoiCell import VoronoiCell 4 | 5 | class VoronoiTessellationCalculator: 6 | """Class that computes the Voronoi tessellation of a cell. 7 | 8 | Can either use a standard Voronoi tessellation or the radical plane 9 | method. The radical plane method takes the radii of atoms into account 10 | when partitioning the cell. Citation for Radical Voronoi method [1]. 11 | 12 | References 13 | ---------- 14 | .. [1] B. J. Gellatly and J. L. Finney, "Characterisation of models of 15 | multicomponent amorphous metals: The radical alternative to the Voronoi 16 | polyhedron," Journal of Non-Crystalline Solids, vol. 50, no. 3, 17 | pp. 313--329, Aug. 1982. 18 | 19 | """ 20 | @classmethod 21 | def compute(self, cell, radical): 22 | """Function to run a a tessellation using the Python implementation 23 | of the voronoi tessellation provided with Vassal. 24 | 25 | Citation for the computation method [1]. 26 | 27 | Parameters 28 | ---------- 29 | cell : Cell 30 | Structure to analyze. 31 | radical : bool 32 | Whether to perform a radical plane tessellation. 33 | 34 | Returns 35 | ------- 36 | output : array-like 37 | Voronoi cell for each atom. 38 | 39 | References 40 | ---------- 41 | .. [1] W. Brostow, J.-P. Dussault, and B. L. Fox, "Construction of 42 | Voronoi polyhedra," Journal of Computational Physics, vol. 29, no. 1, 43 | pp. 81--92, Oct. 1978. 44 | """ 45 | 46 | # Initialize Voronoi cells. 47 | output = [VoronoiCell(atom, radical) for atom in cell.get_atoms()] 48 | 49 | # Create tool to find closest images. 50 | image_finder = PairDistanceAnalysis() 51 | atom_length_scale = (cell.volume()/ cell.n_atoms()) ** (1/3.0) 52 | 53 | image_finder.analyze_structure(cell) 54 | 55 | # Generate cells. 56 | for c in output: 57 | c.compute_cell(image_finder, cutoff=atom_length_scale * 6) 58 | 59 | # Read the. 60 | return output -------------------------------------------------------------------------------- /vassal/analysis/voronoi/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/analysis/voronoi/__init__.py -------------------------------------------------------------------------------- /vassal/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/data/__init__.py -------------------------------------------------------------------------------- /vassal/geometry/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/geometry/__init__.py -------------------------------------------------------------------------------- /vassal/io/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/io/__init__.py -------------------------------------------------------------------------------- /vassal/io/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/io/__init__.pyc -------------------------------------------------------------------------------- /vassal/util/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ramv2/magpie_python/ba01048e5b09b6da74b3d0a5a455844c89c9782c/vassal/util/__init__.py --------------------------------------------------------------------------------