├── .gitattributes ├── .github ├── dependabot.yml └── workflows │ ├── deploy.yaml │ └── tests.yaml ├── .gitignore ├── .readthedocs.yml ├── CHANGES.rst ├── LICENSE ├── MANIFEST.in ├── README.rst ├── RELEASING.rst ├── docs ├── CHANGES.rst ├── Makefile ├── _static │ ├── ESPEI-logo-withtext.png │ ├── ESPEI-logo-withtext@200px.png │ ├── ESPEI-logo.png │ ├── css │ │ └── custom.css │ ├── cu-mg-first-principles-phase-diagram.png │ ├── cu-mg-mcmc-phase-diagram.png │ ├── cu-mg-plot_parameters-liquid.png │ ├── dataplot-recipe-cu-mg.png │ ├── docs-analysis-example_1_0.png │ ├── docs-analysis-example_3_0.png │ ├── docs-analysis-example_3_1.png │ ├── docs-analysis-example_3_2.png │ ├── docs-analysis-example_5_0.png │ ├── driving-force-diagnostic.png │ ├── phase-diagram-recipe-cr-ni.png │ └── prior-example.png ├── advanced_schedulers.rst ├── api │ ├── espei.error_functions.rst │ ├── espei.optimizers.rst │ ├── espei.parameter_selection.rst │ ├── espei.rst │ └── modules.rst ├── conf.py ├── contributing.rst ├── cu-mg-example.rst ├── design.rst ├── howto_use_custom_unary.rst ├── index.rst ├── input_data.rst ├── installation.rst ├── make.bat ├── quickstart.rst ├── recipes.rst ├── releasing.rst ├── serve.sh ├── specifying_priors.rst ├── tutorial_gen_custom_mod_params.rst └── writing_input.rst ├── espei ├── __init__.py ├── _dev │ └── __init__.py ├── analysis.py ├── citing.py ├── core_utils.py ├── database_utils.py ├── datasets.py ├── error_functions │ ├── __init__.py │ ├── activity_error.py │ ├── context.py │ ├── equilibrium_thermochemical_error.py │ ├── non_equilibrium_thermochemical_error.py │ ├── residual_base.py │ └── zpf_error.py ├── espei_script.py ├── input-schema.yaml ├── logger.py ├── optimizers │ ├── __init__.py │ ├── opt_base.py │ ├── opt_mcmc.py │ ├── opt_scipy.py │ └── utils.py ├── parameter_selection │ ├── __init__.py │ ├── fitting_descriptions.py │ ├── fitting_steps.py │ ├── model_building.py │ ├── redlich_kister.py │ └── selection.py ├── paramselect.py ├── phase_models.py ├── plot.py ├── priors.py ├── refdata.py ├── rstate.py ├── shadow_functions.py ├── sublattice_tools.py ├── typing.py ├── utils.py └── validation.py ├── pyproject.toml └── tests ├── __init__.py ├── fixtures.py ├── test_core_utils.py ├── test_database_utils.py ├── test_datasets.py ├── test_error_functions.py ├── test_mcmc.py ├── test_model_building.py ├── test_optimizer.py ├── test_parameter_generation.py ├── test_parameter_generation_utils.py ├── test_plotting.py ├── test_schema.py ├── test_utils.py └── testing_data.py /.gitattributes: -------------------------------------------------------------------------------- 1 | espei/_version.py export-subst 2 | -------------------------------------------------------------------------------- /.github/dependabot.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PhasesResearchLab/ESPEI/HEAD/.github/dependabot.yml 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