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* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

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* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* Update README.rst

* 'notebook-update'

* 'notebook-update'

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* minor changes (#56)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

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* pypi fix (#57)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Sync-master-to-zur (#58)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* bug fix for atoms

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Sync (#67)

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* ml added

* ml added

* ml added

* ml added

* ml added

* ML expanded (#68)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

* Sync (#67)

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* ml added

* ml added

* ml added

* ml added

* ml added

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update config.yml

* Update test_pkgs.py

* circleci fix

* CircleciFix (#69)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

* Sync (#67)

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* ml added

* ml added

* ml added

* ml added

* ml added

* circleci fix

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update test_pkgs.py

* Sync (#70)

* CircleciFix (#69)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

* Sync (#67)

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* ml added

* ml added

* ml added

* ml added

* ml added

* circleci fix

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update test_pkgs.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Sync (#73)

* CircleciFix (#69)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

* Sync (#67)

* Docs update (#65)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Delete get_desc.py

* atoms bug fix (#66)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Update lattice.py

* Update specie.py

* Update utils.py

* Update figshare.py

* Update inputs.py

* Update outputs.py

* Update inputs.py

* Update inputs.py

* Update lammps.py

* Update lammps.py

* Update vasp.py

* Update atoms.py

* Update specie.py

* Update lattice.py

* bug fix for atoms

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* ml added

* ml added

* ml added

* ml added

* ml added

* circleci fix

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update test_pkgs.py

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Colab notebooks added

* restapi test example

* restapi test example

* Update README.rst

* version number update

* docs update

* composiiton update

* Zur (#74)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* Docs (#64)

* Notebooks-added (#55)

* readme (#53)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* Merging from master (#54)

* Added minimal docs (#51)

* supercell

* atoms update

* atoms update

* atoms update

* zur update

* zur update

* zur update

* zur bug fix

* for pypi

* vacancy analsis bug fix

* vacancy analsis bug fix

* vacancy module bug fix

* docstrings added

* docstrings added

* docstrings added

* docs added

* docs update

* docs update

* docs update

* docs update

* docs update

* README update

* Update vacancy.py

* Update README.rst

* notebooks

* notebooks

* 'notebook-added'

* 'notebook-added'

* Update default.nix

* Update setup.py

* Delete custodian.nix

* Delete phonopy.nix

* Delete pymatgen.nix

* Update README.md

* Update README.rst

* Update default.nix

* Update default.nix

* Delete requirements.txt

* 'notebook-update'

* 'notebook-update'

* Update README.rst

* Update setup.py

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update README.rst

* Update notes

* Update README.rst

* Increased Coverage (#59)

* kpoints tests

* ci

* exclude few files in coverage

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* increased pytests

* notes

* Update README.rst

* Update README.rst

* Update setup.py

* Update index.rst

* Update README.rst

* Atom swap bug fix (#63)

* Update inputs.py

* Update atoms.py

* Update composition.py

* Update atoms.py

* build(nix): update for new dependencies (#61)

Update for new Jarvis dependencies and for latest version of Nixpkgs.

* Atoms swap bug fix

* Update utils.py

* Update README.rst

* Args test

Co-authored-by: Daniel Wheeler <daniel.wheeler2@gmail.com>

* Update inputs.py

* Update inputs.py

* Update inputs.py

* Update get_desc.py

* Update surface.py

* Update zur.py

* Update solar.py

* Update spillage.py

* Update neighbors.py

* Update atoms.py

* Updat…
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@knc6 @wd15
@reid-a @kfgarrity
5 people authored Oct 4, 2020
1 parent c60ef6b commit af60b37
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1 change: 1 addition & 0 deletions README.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -116,6 +116,7 @@ Documentation
https://jarvis-materials-design.github.io/dbdocs/



Correspondence
--------------------
Please report bugs as Github issues (https://github.com/usnistgov/jarvis/issues) or email to kamal.choudhary@nist.gov.
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2 changes: 1 addition & 1 deletion jarvis/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
"""Version number."""
__version__ = "2020.9.29"
__version__ = "2020.10.3"
5 changes: 4 additions & 1 deletion setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,9 @@

setup(
name="jarvis-tools",
version="2020.9.29",

version="2020.10.3",

long_description=long_d,
install_requires=[
"numpy",
Expand All @@ -37,6 +39,7 @@
"run0.mod",
],
"jarvis.io.vasp": ["default_potcars.json"],
"jarvis.analysis.solarefficiency": ["am1.5G.dat"],
"jarvis.io.wannier": ["default_semicore.json"],
},
extras_require={
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