├── .devcontainer └── devcontainer.json ├── .github └── workflows │ ├── ci │ ├── conda_checks.sh │ ├── posix.yml │ ├── run_tests.sh │ └── setup_env.sh │ ├── pylint.yml │ ├── python-publish.yml │ └── super-linter.yml ├── .gitignore ├── FPTE ├── FPTE ├── FPTE_Analyze_Stress.py ├── FPTE_Ensemble_Average_AIMD.py ├── FPTE_RMSD.py ├── FPTE_Result_Stress_2nd.py ├── FPTE_Setup_VASP.py ├── FPTE_clean.py ├── __init__.py ├── _min_dependencies.py └── exceptions.py ├── LICENSE ├── MANIFEST.in ├── README.md ├── dist └── FPTE-1.1.0a3.tar.gz ├── example ├── Deform01 │ ├── Deform01_01 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform01_02 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform01_03 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ └── Distorted_Parameters ├── Deform02 │ ├── Deform02_01 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform02_02 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform02_03 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ └── Distorted_Parameters ├── Deform03 │ ├── Deform03_01 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform03_02 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ ├── Deform03_03 │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── Submit_Job │ └── Distorted_Parameters ├── INCAR ├── INFO_FPTE ├── POSCAR └── POTCAR ├── setup.py └── tests ├── FPTE ├── __init__.py ├── test_FPTE_Analyze_Stress.py ├── test_FPTE_RMSD.py ├── test_FPTE_Result_Stress_2nd.py ├── test_FPTE_Setup_VASP.py └── test_FPTE_clean.py └── __init__.py /.devcontainer/devcontainer.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MahdiDavari/FPTE/HEAD/.devcontainer/devcontainer.json -------------------------------------------------------------------------------- /.github/workflows/ci/conda_checks.sh: 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