├── .github ├── pull_request_template.md └── workflows │ ├── publish-to-test-pypi.yml │ └── test.yml ├── .gitignore ├── .readthedocs.yaml ├── .version ├── CMakeLists.txt ├── LICENSE.md ├── MANIFEST.in ├── README.md ├── bin ├── pace_activeset ├── pace_augment ├── pace_collect ├── pace_corerep ├── pace_info ├── pace_select ├── pace_timing ├── pace_yaml2yace └── pacemaker ├── data └── exmpl_df.pckl.gzip ├── docs ├── index.md ├── pacemaker │ ├── Scheme_ext.png │ ├── active_learning.md │ ├── cli.md │ ├── faq.md │ ├── inputfile.md │ ├── install.md │ ├── quickstart.md │ ├── utilities.md │ └── workflow.md └── requirements.txt ├── examples ├── Cu-I │ ├── Cu_df1_A1_A2_A3_EV_elast_phon.pckl.gzip │ ├── README │ └── input.yaml ├── Cu-II │ ├── Cu_df2_1k.pkl.gzip │ ├── README │ └── input.yaml ├── Ethanol │ ├── README │ ├── ethanol.pckl.gzip │ └── input.yaml ├── HEA │ ├── HEA_randII_example.pckl.gzip │ ├── README │ └── input.yaml ├── active_learning │ ├── Active_Exploration.ipynb │ ├── Cu-I.asi │ └── Cu-I.yaml ├── custom-weights │ └── data_custom_weights.ipynb ├── data_selection │ └── data_selection.ipynb ├── linear-fit │ └── Cu2_linear_fit.ipynb └── pyace │ ├── Cu-III.yaml │ ├── bbasis_projections.ipynb │ └── ethanol.yaml ├── lib ├── ace │ ├── .gitignore │ ├── CMakeLists.txt │ ├── LICENSE │ ├── README.md │ ├── ace-evaluator │ │ ├── .gitignore │ │ ├── CMakeLists.txt │ │ ├── LICENSE │ │ ├── lib │ │ │ └── yaml-cpp │ │ │ │ ├── .clang-format │ │ │ │ ├── .codedocs │ │ │ │ ├── .gitignore │ │ │ │ ├── .travis.yml │ │ │ │ ├── BUILD.bazel │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── CONTRIBUTING.md │ │ │ │ ├── LICENSE │ │ │ │ ├── Makefile │ │ │ │ ├── README.md │ │ │ │ ├── SECURITY.md │ │ │ │ ├── WORKSPACE │ │ │ │ ├── cmake_uninstall.cmake.in │ │ │ │ ├── include │ │ │ │ └── yaml-cpp │ │ │ │ │ ├── anchor.h │ │ │ │ │ ├── binary.h │ │ │ │ │ ├── contrib │ │ │ │ │ ├── anchordict.h │ │ │ │ │ └── graphbuilder.h │ │ │ │ │ ├── depthguard.h │ │ │ │ │ ├── dll.h │ │ │ │ │ ├── emitfromevents.h │ │ │ │ │ ├── emitter.h │ │ │ │ │ ├── emitterdef.h │ │ │ │ │ ├── emittermanip.h │ │ │ │ │ ├── emitterstyle.h │ │ │ │ │ ├── eventhandler.h │ │ │ │ │ ├── exceptions.h │ │ │ │ │ ├── mark.h │ │ │ │ │ ├── node │ │ │ │ │ ├── convert.h │ │ │ │ │ ├── detail │ │ │ │ │ │ ├── impl.h │ │ │ │ │ │ ├── iterator.h │ │ │ │ │ │ ├── iterator_fwd.h │ │ │ │ │ │ ├── memory.h │ │ │ │ │ │ ├── node.h │ │ │ │ │ │ ├── node_data.h │ │ │ │ │ │ ├── node_iterator.h │ │ │ │ │ │ └── node_ref.h │ │ │ │ │ ├── emit.h │ │ │ │ │ ├── impl.h │ │ │ │ │ ├── iterator.h │ │ │ │ │ ├── node.h │ │ │ │ │ ├── parse.h │ │ │ │ │ ├── ptr.h │ │ │ │ │ └── type.h │ │ │ │ │ ├── noexcept.h │ │ │ │ │ ├── null.h │ │ │ │ │ ├── ostream_wrapper.h │ │ │ │ │ ├── parser.h │ │ │ │ │ ├── stlemitter.h │ │ │ │ │ ├── traits.h │ │ │ │ │ └── yaml.h │ │ │ │ ├── install.txt │ │ │ │ ├── src │ │ │ │ ├── binary.cpp │ │ │ │ ├── collectionstack.h │ │ │ │ ├── contrib │ │ │ │ │ ├── graphbuilder.cpp │ │ │ │ │ ├── graphbuilderadapter.cpp │ │ │ │ │ ├── graphbuilderadapter.h │ │ │ │ │ ├── yaml-cpp.natvis │ │ │ │ │ └── yaml-cpp.natvis.md │ │ │ │ ├── convert.cpp │ │ │ │ ├── depthguard.cpp │ │ │ │ ├── directives.cpp │ │ │ │ ├── directives.h │ │ │ │ ├── emit.cpp │ │ │ │ ├── emitfromevents.cpp │ │ │ │ ├── emitter.cpp │ │ │ │ ├── emitterstate.cpp │ │ │ │ ├── emitterstate.h │ │ │ │ ├── emitterutils.cpp │ │ │ │ ├── emitterutils.h │ │ │ │ ├── exceptions.cpp │ │ │ │ ├── exp.cpp │ │ │ │ ├── exp.h │ │ │ │ ├── indentation.h │ │ │ │ ├── memory.cpp │ │ │ │ ├── node.cpp │ │ │ │ ├── node_data.cpp │ │ │ │ ├── nodebuilder.cpp │ │ │ │ ├── nodebuilder.h │ │ │ │ ├── nodeevents.cpp │ │ │ │ ├── nodeevents.h │ │ │ │ ├── null.cpp │ │ │ │ ├── ostream_wrapper.cpp │ │ │ │ ├── parse.cpp │ │ │ │ ├── parser.cpp │ │ │ │ ├── ptr_vector.h │ │ │ │ ├── regex_yaml.cpp │ │ │ │ ├── regex_yaml.h │ │ │ │ ├── regeximpl.h │ │ │ │ ├── scanner.cpp │ │ │ │ ├── scanner.h │ │ │ │ ├── scanscalar.cpp │ │ │ │ ├── scanscalar.h │ │ │ │ ├── scantag.cpp │ │ │ │ ├── scantag.h │ │ │ │ ├── scantoken.cpp │ │ │ │ ├── setting.h │ │ │ │ ├── simplekey.cpp │ │ │ │ ├── singledocparser.cpp │ │ │ │ ├── singledocparser.h │ │ │ │ ├── stream.cpp │ │ │ │ ├── stream.h │ │ │ │ ├── streamcharsource.h │ │ │ │ ├── stringsource.h │ │ │ │ ├── tag.cpp │ │ │ │ ├── tag.h │ │ │ │ └── token.h │ │ │ │ ├── util │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── api.cpp │ │ │ │ ├── parse.cpp │ │ │ │ ├── read.cpp │ │ │ │ └── sandbox.cpp │ │ │ │ ├── yaml-cpp-config.cmake.in │ │ │ │ └── yaml-cpp.pc.in │ │ └── src │ │ │ ├── ace-evaluator │ │ │ ├── LICENSE │ │ │ ├── ace_abstract_basis.cpp │ │ │ ├── ace_abstract_basis.h │ │ │ ├── ace_array2dlm.h │ │ │ ├── ace_arraynd.h │ │ │ ├── ace_c_basis.cpp │ │ │ ├── ace_c_basis.h │ │ │ ├── ace_c_basisfunction.h │ │ │ ├── ace_complex.h │ │ │ ├── ace_contigous_array.h │ │ │ ├── ace_evaluator.cpp │ │ │ ├── ace_evaluator.h │ │ │ ├── ace_flatten_basis.cpp │ │ │ ├── ace_flatten_basis.h │ │ │ ├── ace_radial.cpp │ │ │ ├── ace_radial.h │ │ │ ├── ace_recursive.cpp │ │ │ ├── ace_recursive.h │ │ │ ├── ace_spherical_cart.cpp │ │ │ ├── ace_spherical_cart.h │ │ │ ├── ace_timing.h │ │ │ ├── ace_types.h │ │ │ ├── ace_utils.h │ │ │ ├── ace_version.h │ │ │ ├── ships_radial.cpp │ │ │ └── ships_radial.h │ │ │ └── extra │ │ │ ├── ace_atoms.cpp │ │ │ ├── ace_atoms.h │ │ │ ├── ace_calculator.cpp │ │ │ ├── ace_calculator.h │ │ │ └── utils │ │ │ ├── utils_test.cpp │ │ │ └── utils_test.h │ ├── src │ │ └── ace │ │ │ ├── ace_b_basis.cpp │ │ │ ├── ace_b_basis.h │ │ │ ├── ace_b_basisfunction.cpp │ │ │ ├── ace_b_basisfunction.h │ │ │ ├── ace_b_evaluator.cpp │ │ │ ├── ace_b_evaluator.h │ │ │ ├── ace_clebsch_gordan.cpp │ │ │ ├── ace_clebsch_gordan.h │ │ │ ├── ace_couplings.cpp │ │ │ ├── ace_couplings.h │ │ │ ├── ace_spherical_polar.cpp │ │ │ ├── ace_spherical_polar.h │ │ │ ├── ace_yaml_input.cpp │ │ │ └── ace_yaml_input.h │ └── utils │ │ ├── cnpy │ │ ├── CMakeLists.txt │ │ ├── LICENSE │ │ ├── README.md │ │ ├── cnpy.cpp │ │ ├── cnpy.h │ │ └── example1.cpp │ │ └── wigner-cpp │ │ ├── .clang-format │ │ ├── CMakeLists.txt │ │ ├── Doxyfile.in │ │ ├── LICENSE │ │ ├── README.md │ │ └── include │ │ ├── CMakeLists.txt │ │ └── wigner │ │ ├── CMakeLists.txt │ │ ├── binomial.hpp │ │ ├── constants.hpp │ │ ├── gaunt.hpp │ │ ├── half_integer.hpp │ │ ├── misc.hpp │ │ ├── spherical_harmonic.hpp │ │ ├── wigner.hpp │ │ └── wigner_3nj.hpp ├── maxvolpy │ ├── .gitignore │ ├── LICENSE.txt │ ├── MANIFEST.in │ ├── README.rst │ ├── maxvolpy │ │ ├── __init__.py │ │ ├── __version__.py │ │ ├── _maxvol.pyx │ │ ├── _maxvol.pyx.src │ │ ├── cross.py │ │ ├── maxvol.py │ │ ├── misc.py │ │ └── setup.py │ ├── requirements.txt │ ├── setup.cfg │ └── setup.py └── pybind11 │ ├── .appveyor.yml │ ├── .clang-format │ ├── .clang-tidy │ ├── .cmake-format.yaml │ ├── .codespell-ignore-lines │ ├── .gitattributes │ ├── .gitignore │ ├── .readthedocs.yml │ ├── CMakeLists.txt │ ├── LICENSE │ ├── MANIFEST.in │ ├── README.rst │ ├── include │ └── pybind11 │ │ ├── attr.h │ │ ├── buffer_info.h │ │ ├── cast.h │ │ ├── chrono.h │ │ ├── common.h │ │ ├── complex.h │ │ ├── detail │ │ ├── class.h │ │ ├── common.h │ │ ├── descr.h │ │ ├── init.h │ │ ├── internals.h │ │ ├── type_caster_base.h │ │ └── typeid.h │ │ ├── eigen.h │ │ ├── eigen │ │ ├── matrix.h │ │ └── tensor.h │ │ ├── embed.h │ │ ├── eval.h │ │ ├── functional.h │ │ ├── gil.h │ │ ├── iostream.h │ │ ├── numpy.h │ │ ├── operators.h │ │ ├── options.h │ │ ├── pybind11.h │ │ ├── pytypes.h │ │ ├── stl.h │ │ ├── stl │ │ └── filesystem.h │ │ └── stl_bind.h │ ├── noxfile.py │ ├── pybind11 │ ├── __init__.py │ ├── __main__.py │ ├── _version.py │ ├── commands.py │ ├── py.typed │ └── setup_helpers.py │ ├── pyproject.toml │ ├── setup.cfg │ ├── setup.py │ └── tools │ ├── FindCatch.cmake │ ├── FindEigen3.cmake │ ├── FindPythonLibsNew.cmake │ ├── JoinPaths.cmake │ ├── check-style.sh │ ├── cmake_uninstall.cmake.in │ ├── codespell_ignore_lines_from_errors.py │ ├── libsize.py │ ├── make_changelog.py │ ├── pybind11.pc.in │ ├── pybind11Common.cmake │ ├── pybind11Config.cmake.in │ ├── pybind11NewTools.cmake │ ├── pybind11Tools.cmake │ ├── pyproject.toml │ ├── setup_global.py.in │ └── setup_main.py.in ├── mkdocs.yml ├── requirements.txt ├── setup.cfg ├── setup.py ├── src └── pyace │ ├── __init__.py │ ├── _version.py │ ├── ace-evaluator │ ├── ace_bbasis_spec_helper.cpp │ ├── ace_bbasis_spec_helper.h │ ├── ace_c_basis_binding.cpp │ └── ace_evaluator_binding.cpp │ ├── ace │ ├── __init__.py │ ├── ace_c_basis_helper.cpp │ ├── ace_c_basis_helper.h │ ├── ace_c_basisfunction_helper.cpp │ ├── ace_c_basisfunction_helper.h │ ├── ace_coupling_binding.cpp │ ├── ace_pybind_common.h │ ├── ace_radial_helper.cpp │ ├── ace_radial_helper.h │ └── ace_spherical_polar_binding.cpp │ ├── aceselect.py │ ├── activeexploration.py │ ├── activelearning.py │ ├── asecalc.py │ ├── atomicenvironment.py │ ├── basisextension.py │ ├── const.py │ ├── data │ ├── __init__.py │ ├── input_template.yaml │ ├── mus_ns_uni_to_rawlsLS_np_rank.pckl │ └── pyace_selected_bbasis_funcspec.pckl.gzip │ ├── data_aug.py │ ├── fitadapter.py │ ├── fitcallbacks.py │ ├── generalfit.py │ ├── helpers.py │ ├── linearacefit.py │ ├── lossfuncspec.py │ ├── metrics_aggregator.py │ ├── multispecies_basisextension.py │ ├── paralleldataexecutor.py │ ├── preparedata.py │ ├── process_df.py │ ├── pyacefit.py │ ├── pyneighbor.py │ ├── radial.py │ ├── read_base_conf.py │ ├── utils │ ├── __init__.py │ ├── ace_atoms_binding.cpp │ ├── ace_calculator_binding.cpp │ ├── timing.py │ └── utils.py │ └── validate.py ├── tests ├── Al-Ni_opt_all.yace ├── Al-Ni_opt_all.yaml ├── Al-Ni_test_radial_func_name.yaml ├── Al-r1234.yaml ├── Al-r1234l12_crad_dif.yaml ├── Al-r1234l12_crad_dif_2.yaml ├── Al-r1l0-hole.yaml ├── Al-r1l0.yaml ├── Al-r234-2.yaml ├── Al-r234.yaml ├── Al.pbe-in.rank3-core-rep.ace ├── Al.pbe.13.2-metadata.yaml ├── Al.pbe.13.2.yaml ├── Al.pbe.in-rank1.ace ├── Al.pbe.rhocore-v2.ace ├── Al.pbe.rhocore.ace ├── Al_r3_test_exp_hole.yaml ├── Al_r4_test_exp_hole.yaml ├── Cr_ladder_0.yaml ├── Cu-aux_data.yaml ├── Cu.pbe.in.yaml ├── DFT10B-AgCu.asi ├── DFT10B-AgCu.yaml ├── Fe_ladder_0.yaml ├── Ni_2dens_bug_case.yaml ├── ZBL_rep.yaml ├── __init__.py ├── conftest.py ├── df-FHI-aims_PBE_tight-Al-ref.pckl.gzip ├── df_AlNi(murn).pckl.gzip ├── df_AlNi.pckl.gzip ├── df_weights.pckl.gzip ├── multispecies_AlNi.asi ├── multispecies_AlNi.yaml ├── multispecies_AlNiCu.yaml ├── power_order_growth30_true.yaml ├── power_order_r1.yaml ├── representative_df.pckl.gzip ├── sanity_test.py ├── some_callback.py ├── ternary_AlCuZn.yaml ├── test-CLI │ ├── Cu-I │ │ ├── Cu_df1_A1_A2_A3_EV_elast_phon.pckl.gzip │ │ ├── input.yaml │ │ ├── input_aug.yaml │ │ └── integration_test.sh │ └── Ethanol │ │ ├── ethanol.pckl.gzip │ │ ├── input.yaml │ │ ├── input_aug.yaml │ │ └── integration_test.sh ├── test_ACEAtomicEnvironment.py ├── test_ACEBBasisFunction.py ├── test_ACERadialFunctions.py ├── test_ACE_BBasisSet.py ├── test_ACE_B_to_CTildeBasisSet_fortran.py ├── test_PyACECalculator.py ├── test_ace_c_basis.py ├── test_activeexploration.py ├── 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