├── .coveragerc ├── .github └── workflows │ └── release-multi-os.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGELOG.md ├── LICENSE ├── README.md ├── benchmark ├── benchmark_viz │ ├── advanced_statistics.py │ ├── plot_histogram.py │ └── plot_whisker.py └── test.py ├── docs └── user_manual │ ├── img │ ├── calculate.png │ ├── export.png │ ├── main.png │ ├── plot.png │ ├── raw │ │ ├── 1.xcf │ │ ├── 2.xcf │ │ ├── 3.xcf │ │ ├── 4.xcf │ │ ├── 5.xcf │ │ ├── 6.xcf │ │ ├── 7.xcf │ │ ├── 8.xcf │ │ ├── 9.xcf │ │ ├── calculate.png │ │ ├── calculate.xcf │ │ ├── edited │ │ │ ├── calculate.png │ │ │ ├── export.png │ │ │ ├── main.png │ │ │ ├── plot.png │ │ │ ├── settings_dist.png │ │ │ ├── settings_titr.png │ │ │ └── species.png │ │ ├── export.png │ │ ├── export.xcf │ │ ├── main.png │ │ ├── main.xcf │ │ ├── plot.png │ │ ├── plot.xcf │ │ ├── settings.png │ │ ├── settings_dist.png │ │ ├── settings_dist.xcf │ │ ├── settings_titr.png │ │ ├── settings_titr.xcf │ │ ├── species.png │ │ └── species.xcf │ ├── settings.png │ ├── settings_dist.png │ ├── settings_titr.png │ ├── species.png │ ├── species_prec.png │ └── species_sol.png │ ├── user_manual.pdf │ └── user_manual.tex ├── poetry.lock ├── pyproject.toml ├── release_text.md ├── requirements └── base.txt ├── scripts ├── changelog_generator.py ├── compile_ui.sh ├── icon_creator.py ├── images │ ├── icon.png │ └── icon.xcf ├── profile.sh └── run_benchmark.sh ├── src ├── build │ └── settings │ │ ├── base.json │ │ ├── linux.json │ │ └── mac.json └── main │ ├── icons │ ├── Icon.ico │ ├── base │ │ ├── 16.png │ │ ├── 24.png │ │ ├── 32.png │ │ ├── 48.png │ │ └── 64.png │ ├── linux │ │ ├── 1024.png │ │ ├── 128.png │ │ ├── 256.png │ │ └── 512.png │ └── mac │ │ ├── 1024.png │ │ ├── 128.png │ │ ├── 256.png │ │ └── 512.png │ ├── python │ └── pyes │ │ ├── commands │ │ ├── __init__.py │ │ ├── fields.py │ │ └── models.py │ │ ├── dialogs.py │ │ ├── main.py │ │ ├── optimizers │ │ ├── __init__.py │ │ └── distribution.py │ │ ├── resources_rc.py │ │ ├── ui │ │ ├── PyES_about.py │ │ ├── PyES_about.ui │ │ ├── PyES_dataExport.py │ │ ├── PyES_dataExport.ui │ │ ├── PyES_graphExport.py │ │ ├── PyES_graphExport.ui │ │ ├── PyES_ionicStrengthInfo.py │ │ ├── PyES_ionicStrengthInfo.ui │ │ ├── PyES_main.py │ │ ├── PyES_main.ui │ │ ├── PyES_newDialog.py │ │ ├── PyES_newDialog.ui │ │ ├── PyES_pyqtgraphPlotExport.py │ │ ├── PyES_pyqtgraphPlotExport.ui │ │ ├── PyES_uncertaintyInfo.py │ │ ├── PyES_uncertaintyInfo.ui │ │ ├── __init__.py │ │ └── widgets │ │ │ ├── __init__.py │ │ │ ├── button.py │ │ │ ├── combobox.py │ │ │ └── spinbox.py │ │ ├── utils_func.py │ │ ├── viewmodels │ │ ├── __init__.py │ │ ├── delegate.py │ │ └── models.py │ │ ├── windows │ │ ├── __init__.py │ │ ├── export.py │ │ ├── plot.py │ │ └── window.py │ │ └── workers.py │ └── resources │ └── base │ ├── application-export.png │ ├── application-import.png │ ├── beaker-empty.png │ ├── control.png │ ├── dh_equation.svg │ ├── dh_expansion.svg │ ├── dh_pz.svg │ ├── disk--plus.png │ ├── disk.png │ ├── document-excel.png │ ├── document.png │ ├── error_components.svg │ ├── error_precipitate.svg │ ├── error_soluble.svg │ ├── flask.png │ ├── folder-open-document.png │ ├── information-frame.png │ ├── pencil-ruler.png │ ├── question-frame.png │ ├── resources.qrc │ ├── row_down.png │ ├── row_up.png │ ├── table-delete-row.png │ ├── table-insert-row-after.png │ ├── table-insert-row-before.png │ ├── table-insert-row.png │ ├── table-select-row.png │ └── table.png ├── tbump.toml └── tests ├── test_data ├── distribution_data │ ├── ac │ │ ├── ac.json │ │ └── pyes │ │ │ └── ac_species_distribution.csv │ ├── ac_var │ │ ├── ac_var.json │ │ └── pyes │ │ │ ├── ac_var_logb.csv │ │ │ └── ac_var_species_distribution.csv │ ├── acetico_solido_fake │ │ ├── acetico_solido_fake.json │ │ └── pyes │ │ │ ├── acetico_solido_fake_logb.csv │ │ │ ├── acetico_solido_fake_logks.csv │ │ │ ├── acetico_solido_fake_solid_SD.csv │ │ │ ├── acetico_solido_fake_solid_distribution.csv │ │ │ ├── acetico_solido_fake_species_SD.csv │ │ │ └── acetico_solido_fake_species_distribution.csv │ ├── cu_gly │ │ ├── cu_gly.json │ │ ├── es4 │ │ │ └── cu_gly_species_distribution.csv │ │ ├── hyss │ │ │ └── cu_gly_species_distribution.csv │ │ └── pyes │ │ │ └── cu_gly_species_distribution.csv │ ├── cu_gly_solid │ │ ├── cu_gly_solid.json │ │ ├── hyss │ │ │ ├── cu_gly_solid_solid_distribution.csv │ │ │ └── cu_gly_solid_species_distribution.csv │ │ └── pyes │ │ │ ├── cu_gly_solid_solid_distribution.csv │ │ │ └── cu_gly_solid_species_distribution.csv │ └── urine_a │ │ ├── hyss │ │ ├── urine_a_solid_distribution.csv │ │ └── urine_a_species_distribution.csv │ │ ├── pyes │ │ ├── urine_a_solid_distribution.csv │ │ ├── urine_a_species_distribution.csv │ │ └── urine_a_species_distribution_elab.csv │ │ └── urine_a.json └── titration_data │ ├── titr_hexaprotic │ ├── es4 │ │ └── titr_hexaprotic_species_distribution.csv │ ├── hyss │ │ └── titr_hexaprotic_species_distribution.csv │ ├── pyes │ │ └── titr_hexaprotic_species_distribution.csv │ └── titr_hexaprotic.json │ ├── titr_monoprotic │ ├── es4 │ │ └── titr_monoprotic_species_distribution.csv │ ├── hyss │ │ └── titr_monoprotic_species_distribution.csv │ ├── pyes │ │ └── titr_monoprotic_species_distribution.csv │ └── titr_monoprotic.json │ └── titr_phosphate │ ├── es4 │ └── titr_phosphate_species_distribution.csv │ ├── hyss │ └── titr_phosphate_species_distribution.csv │ ├── pyes │ └── titr_phosphate_species_distribution.csv │ └── titr_phosphate.json ├── test_distribution.py ├── test_titration.py ├── test_windows.py └── utils.py /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PyES-software/PyES/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/workflows/release-multi-os.yml: -------------------------------------------------------------------------------- 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