├── .dockerignore ├── .gitignore ├── .travis.yml ├── Dockerfile ├── LICENSE ├── README.md ├── docs ├── Makefile ├── _static │ └── mff_logo_2.svg ├── api.rst ├── calculators.rst ├── conf.py ├── confs.rst ├── genindex.rst ├── gp.rst ├── index.rst ├── install.rst └── models.rst ├── mff-env.yaml ├── mff ├── __init__.py ├── advanced_sampling.py ├── calculators.py ├── configurations.py ├── error_measures.py ├── gp.py ├── interpolation │ ├── __init__.py │ ├── spline1d.py │ ├── tricube_cpp │ │ ├── __init__.py │ │ ├── _tricube.c │ │ ├── _tricube.h │ │ └── tricube_module.c │ └── tricube_fortran │ │ ├── __init__.py │ │ ├── _tricube.c │ │ ├── _tricube.pyf │ │ └── _tricubemodule.c ├── kernels │ ├── __init__.py │ ├── base.py │ ├── eamkernel.py │ ├── manybodykernel.py │ ├── threebodykernel.py │ └── twobodykernel.py ├── models │ ├── __init__.py │ ├── base.py │ ├── combined.py │ ├── eam.py │ ├── manybody.py │ ├── threebody.py │ ├── twobody.py │ └── twothreeeam.py ├── test.py └── utility.py ├── setup.py ├── tests ├── __init__.py └── test_mff.py └── tutorials ├── Advanced_tutorial.ipynb ├── Basic_tutorial.ipynb ├── Intermediate_tutorial.ipynb └── data ├── AuAg ├── models │ └── MODEL_ker_TwoBody_ntr_200.json ├── movie.xyz └── results │ └── 2b_5.30_0.40_0.0010_200.json ├── Fe ├── models │ └── MODEL_combined_ntr_200.json └── movie.xyz └── Ni_19 └── movie.xyz /.dockerignore: -------------------------------------------------------------------------------- 1 | .git/ 2 | .gitignore 3 | 4 | build/ 5 | docs/ 6 | 7 | 8 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kcl-tscm/mff/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kcl-tscm/mff/HEAD/.travis.yml 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