├── .editorconfig ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md ├── dependabot.yml └── workflows │ └── CI.yaml ├── .gitignore ├── .readthedocs.yaml ├── .release.info ├── AUTHORS.rst ├── CHANGELOG.rst ├── CITATION.cff ├── CONTRIBUTING.rst ├── LICENSE ├── README.rst ├── ci ├── [all-deprecated] ├── bootstrap.py ├── ci_old │ ├── appveyor-download.py │ ├── appveyor-with-compiler.cmd │ ├── templates │ │ ├── .travis.yml │ │ └── appveyor.yml │ └── windows-conda-bootstrap.ps1 └── templates │ └── pyproject.toml ├── docs ├── _static │ └── css │ │ └── custom.css ├── _templates │ └── layout.html ├── authors.rst ├── changelog.rst ├── cli.rst ├── conf.py ├── contributing.rst ├── docutils.conf ├── examples │ ├── __init__.py │ ├── alphas.ipynb │ ├── area_calcs.ipynb │ ├── characterisation.rst │ ├── data │ │ ├── calorimetry │ │ │ ├── HKUST-1(Cu) CO2 303K.json │ │ │ └── Takeda 5A CO2 303K.json │ │ ├── carbon_x1_n2.json │ │ ├── characterisation │ │ │ ├── MCM-41 N2 77K.json │ │ │ ├── NaY N2 77K.json │ │ │ ├── SiO2 N2 77K.json │ │ │ ├── Takeda 5A N2 77K.json │ │ │ └── UiO-66(Zr) N2 77K.json │ │ ├── enth_isosteric │ │ │ ├── BAX 1500 C4H10 298K.json │ │ │ ├── BAX 1500 C4H10 323K.json │ │ │ └── BAX 1500 C4H10 348K.json │ │ ├── enth_whittaker │ │ │ └── whittaker_iso_1.aiff │ │ ├── iast │ │ │ ├── MOF-5(Zn) C2H6 298K.json │ │ │ └── MOF-5(Zn) CH4 298K.json │ │ ├── isotherm.json │ │ └── parsing │ │ │ ├── aif │ │ │ ├── ar_test_77k.aif │ │ │ ├── dmof_C2H6_298k.aif │ │ │ └── dut-8_etoh_298k.aif │ │ │ ├── commercial │ │ │ ├── 3p │ │ │ │ ├── MOF_N2_77K.xlsx │ │ │ │ └── README.txt │ │ │ ├── bel │ │ │ │ ├── DUT-13-CH4-190K.DAT │ │ │ │ └── README.txt │ │ │ ├── mic │ │ │ │ ├── README.txt │ │ │ │ └── Sample_C.xls │ │ │ ├── qnt │ │ │ │ ├── DUT-6_N2_77K (Raw Analysis Data).txt │ │ │ │ └── README │ │ │ └── smsdvs │ │ │ │ ├── 13X water 30c.xlsx │ │ │ │ └── README.txt │ │ │ ├── csv │ │ │ ├── HKUST-1(Cu) CO2 303K.csv │ │ │ └── MCM-41 N2 77K.csv │ │ │ ├── excel │ │ │ ├── HKUST-1(Cu) CO2 303K.xls │ │ │ └── MCM-41 N2 77K.xls │ │ │ └── json │ │ │ ├── HKUST-1(Cu) CO2 303K.json │ │ │ └── MCM-41 N2 77K.json │ ├── database.ipynb │ ├── dr_da_plots.ipynb │ ├── enthalpy_sorption.ipynb │ ├── iast.ipynb │ ├── import.ipynb │ ├── index.rst │ ├── initial_enthalpy.ipynb │ ├── initial_henryc.ipynb │ ├── inspection.ipynb │ ├── modelling.ipynb │ ├── novel.png │ ├── parsing.ipynb │ ├── plotting.ipynb │ ├── psd.ipynb │ ├── quickstart.ipynb │ ├── test.png │ └── tplot.ipynb ├── favicon.ico ├── favicon.png ├── favicon.svg ├── figures │ ├── SMS-Logo.jpg │ ├── db_schema.png │ ├── svp_graph.png │ └── vle_graph.png ├── files │ ├── isotherm.aif │ ├── isotherm.csv │ ├── isotherm.json │ └── isotherm.xls ├── index.rst ├── indices.rst ├── installation.rst ├── logo.png ├── logo.svg ├── manual │ ├── adsorbate.rst │ ├── characterisation.rst │ ├── eqstate.rst │ ├── iast.rst │ ├── index.rst │ ├── isotherm.rst │ ├── material.rst │ ├── modelling.rst │ ├── parsing.rst │ ├── parsing_modes.rst │ ├── plotting.rst │ ├── sqlitedb.rst │ └── units.rst ├── reference │ ├── characterisation.rst │ ├── characterisation │ │ ├── alphas_plot.rst │ │ ├── area_bet.rst │ │ ├── area_lang.rst │ │ ├── dubinin.rst │ │ ├── enthalpy_sorption.rst │ │ ├── initial_hk.rst │ │ ├── psd_kernel.rst │ │ ├── psd_meso.rst │ │ ├── psd_micro.rst │ │ ├── t_plot.rst │ │ └── thickness_models.rst │ ├── core.rst │ ├── core │ │ ├── adsorbate.rst │ │ ├── isotherms.rst │ │ └── material.rst │ ├── fitting.rst │ ├── iast.rst │ ├── index.rst │ ├── parsing.rst │ ├── plotting.rst │ ├── units.rst │ └── utilities.rst └── spelling_wordlist.txt ├── pyproject.toml ├── src └── pygaps │ ├── __init__.py │ ├── characterisation │ ├── __init__.py │ ├── alphas_plots.py │ ├── area_bet.py │ ├── area_lang.py │ ├── dr_da_plots.py │ ├── enth_sorp_clapeyron.py │ ├── enth_sorp_initial.py │ ├── enth_sorp_whittaker.py │ ├── initial_henry.py │ ├── models_hk.py │ ├── models_kelvin.py │ ├── models_thickness.py │ ├── psd_kernel.py │ ├── psd_meso.py │ ├── psd_micro.py │ └── t_plots.py │ ├── cli │ ├── __init__.py │ └── cli.py │ ├── core │ ├── __init__.py │ ├── adsorbate.py │ ├── baseisotherm.py │ ├── material.py │ ├── modelisotherm.py │ └── pointisotherm.py │ ├── data │ ├── __init__.py │ ├── adsorbate_props.json │ ├── adsorbates.json │ ├── default.db │ ├── kernels │ │ └── DFT-N2-77K-carbon-slit.csv │ └── stdiso │ │ ├── Cabot BP280 carbon black.csv │ │ └── LiChrospher Si-1000 silica.csv │ ├── graphing │ ├── __init__.py │ ├── calc_graphs.py │ ├── iast_graphs.py │ ├── isotherm_graphs.py │ ├── labels.py │ ├── model_graphs.py │ ├── mpl_styles.py │ └── prediction_graphs.py │ ├── logging.py │ ├── modelling │ ├── __init__.py │ ├── base_model.py │ ├── bet.py │ ├── chemiphysisorption.py │ ├── da.py │ ├── dr.py │ ├── dslangmuir.py │ ├── dstoth.py │ ├── fhvst.py │ ├── freundlich.py │ ├── gab.py │ ├── henry.py │ ├── jensenseaton.py │ ├── langmuir.py │ ├── quadratic.py │ ├── temkinapprox.py │ ├── toth.py │ ├── tslangmuir.py │ ├── virial.py │ └── wvst.py │ ├── parsing │ ├── __init__.py │ ├── aif.py │ ├── csv.py │ ├── excel.py │ ├── isodb.py │ ├── json.py │ └── sqlite.py │ ├── prediction │ ├── __init__.py │ ├── enthalpy_to_isotherm.py │ └── iast.py │ ├── units │ ├── __init__.py │ ├── converter_mode.py │ └── converter_unit.py │ └── utilities │ ├── __init__.py │ ├── coolprop_utilities.py │ ├── exceptions.py │ ├── hashgen.py │ ├── isotherm_interpolator.py │ ├── math_utilities.py │ ├── pygaps_utilities.py │ ├── python_utilities.py │ ├── sqlite_db_creator.py │ ├── sqlite_db_pragmas.py │ ├── sqlite_utilities.py │ └── string_utilities.py └── tests ├── __init__.py ├── characterisation ├── __init__.py ├── conftest.py ├── test_alphas_plots.py ├── test_area_bet.py ├── test_area_langmuir.py ├── test_dr_da_plots.py ├── test_enth_sorp_clapeyron.py ├── test_enth_sorp_initial.py ├── test_enth_sorp_whittaker.py ├── test_initial_henry.py ├── test_models_hk.py ├── test_models_kelvin.py ├── test_models_thickness.py ├── test_psd_kernel.py ├── test_psd_meso.py ├── test_psd_micro.py └── test_t_plots.py ├── cli ├── __init__.py └── test_cli.py ├── conftest.py ├── core ├── __init__.py ├── conftest.py ├── test_adsorbate.py ├── test_baseisotherm.py ├── test_material.py ├── test_modelisotherm.py └── test_pointisotherm.py ├── graphing ├── __init__.py ├── test_calc_graphs.py ├── test_iast_graphs.py └── test_iso_graphs.py ├── modelling ├── __init__.py ├── conftest.py └── test_models_isotherm.py ├── parsing ├── __init__.py ├── conftest.py ├── test_aif.py ├── test_csv.py ├── test_excel.py ├── test_isodb.py ├── test_json.py └── test_sqlite_db.py ├── prediction ├── __init__.py ├── conftest.py ├── test_enthalpy_to_isotherm.py └── test_iast.py ├── test_data ├── calorimetry │ ├── HKUST-1(Cu) CO2 303K.json │ └── Takeda 5A CO2 303K.json ├── characterisation │ ├── MCM-41 N2 77K.json │ ├── NaY N2 77K.json │ ├── SiO2 N2 77K.json │ ├── Takeda 5A N2 77K.json │ └── UiO-66(Zr) N2 77K.json ├── enth_isosteric │ ├── BAX 1500 C4H10 298K.json │ ├── BAX 1500 C4H10 323K.json │ └── BAX 1500 C4H10 348K.json ├── enth_whittaker │ └── whittaker_iso_1.aiff ├── iast │ ├── MOF-5(Zn) C2H6 298K.json │ └── MOF-5(Zn) CH4 298K.json └── parsing │ ├── aif │ ├── AC Ar 77K.aif │ ├── DMOF C2H6 298K.aif │ └── DUT-8 EtOH 298K.aif │ ├── csv │ ├── HKUST-1(Cu) CO2 303.0.csv │ └── MCM-41 N2 77.0.csv │ ├── excel │ ├── HKUST-1(Cu) CO2 303.0.xls │ └── MCM-41 N2 77.0.xls │ ├── json │ ├── AC Ar 77K.json │ ├── AC BAX1500 butane 298K.json │ ├── DUT-8 EtOH 298K.json │ ├── HKUST-1(Cu) CO2 303K.json │ ├── MCM-41 N2 77K.json │ ├── SURF N2 77K.json │ └── UiO-66(Zr) N2 77K.json │ └── nist │ └── nist_iso.json ├── test_utils.py └── utilities ├── __init__.py ├── test_converter.py ├── test_coolprop_interaction.py ├── test_python_utilities.py ├── test_sqlite_utilities.py └── test_string_utilities.py /.editorconfig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pauliacomi/pyGAPS/HEAD/.editorconfig 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