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Project: vasppy (GitHub Link)

• vasppy-master
  • .coveragerc
  • LICENSE
  • .zenodo.json
  • setup.py
  • vasppy
    • atom.py
    • band.py
    • kpoints.py
    • units.py
    • summary.py
    • calculation.py
    • pimaim.py
    • grid.py
    • outcar.py
    • xdatcar.py
    • rdf.py
    • vaspmeta.py
    • data
      • LDA_54_md5.yaml
      • PBE_54r_nelect.yaml
      • USPP_LDA_nelect.yaml
      • LDA_52_nelect.yaml
      • USPP_GGA_md5.yaml
      • GGA_md5.yaml
      • LDA_52_md5.yaml
      • PBE_52_nelect.yaml
      • LDA_54r_md5.yaml
      • GGA_nelect.yaml
      • LDA_nelect.yaml
      • PBE_54_nelect.yaml
      • USPP_LDA_md5.yaml
      • LDA_54r_nelect.yaml
      • PBE_54_md5.yaml
      • potcar_data.py
      • __init__.py
      • PBE_nelect.yaml
      • LDA_md5.yaml
      • PBE_md5.yaml
      • USPP_GGA_nelect.yaml
      • PBE_54r_md5.yaml
      • LDA_54_nelect.yaml
      • PBE_52_md5.yaml
    • polyhedron.py
    • poscar.py
    • __init__.py
    • configuration.py
    • utils.py
    • scripts
      • potcar_spec.py
      • poscar_sort.py
      • poscar_to_pimaim.py
      • xdatcar_to_rdf.py
      • xdatcar_to_disp.py
      • vasp_summary.py
      • rotate_poscar.py
      • murnfit.py
      • pimaim_to_xtl.py
      • poscar_to_cif.py
      • pimaim_to_poscar.py
      • vasp_grid.py
      • check_species.py
      • __init__.py
      • effective_mass.py
      • proc_poscar.py
      • fat_bands.py
      • poscar_to_xtl.py
      • spacegroup.py
    • cell.py
    • procar.py
    • doscar.py
    • optics.py
  • changelog.md
  • .travis.yml
  • README.md
  • tests
    • test_procar.py
    • test_rdf.py
    • test_utils.py
    • test_outcar.py
    • test_poscar.py
    • test_cell.py
    • test_optics.py
    • test_xdatcar.py
    • test_configuration.py
    • test_data
      • vasp_summary_test.yaml
      • PROCAR_test
    • test_kpoints.py
    • test_vaspmeta.py
    • test_band.py
    • test_calculation.py
    • test_atom.py
    • test_summary.py
    • __init__.py
  • requirements.txt
  • .gitignore
  • docs
    • Makefile
    • source
      • examples
        • rdfs.ipynb
        • data
      • modules.rst
      • index.rst
      • conf.py
      • modules
        • cell.rst
        • vaspmeta.rst
        • grid.rst
        • doscar.rst
        • calculation.rst
        • optics.rst
        • vasppy.data.rst
        • summary.rst
        • polyhedron.rst
        • rdf.rst
        • procar.rst
        • kpoints.rst
        • poscar.rst
        • xdatcar.rst
        • pimaim.rst
        • configuration.rst
        • outcar.rst
        • atom.rst
    • requirements.txt
    • .gitignore

vasppy - a Python suite for manipulating VASP files

vasppy is a suite of Python tools and scripts written in Python for manipulating and processing VASP input and output files.

Tests

Automated testing of the latest build happens here.

Manual tests can be run using

python3 -m unittest discover

API documentation

API documentation is hosted at Read the Docs.