Code

Caffeinate#13

Code

Merged

oashour merged 25 commits intomainGriffin-Group/pymatgen-io-espresso:mainfrom caffeinateGriffin-Group/pymatgen-io-espresso:caffeinateCopy head branch name to clipboardAug 21, 2024

+240-1

Commits

Commits on Aug 6, 2024

• initial commit for caffeinate sub-module

  ebanyas

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  7a0d965

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Commits on Aug 15, 2024

• support for gamma-centered, M-P, and line-mode KPOINTS objects

  ebanyas

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  522e8bb

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Commits on Aug 16, 2024

• resolved KPointsCard import and return blocks

  ebanyas

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  43aa519

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• Renamed module, added (some) error messages and warnings

  ebanyas

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  c2b6c89

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• removed old module file

  ebanyas

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  54eaabd

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• minor updates; pushing latest version for debugging explicit grid

  ebanyas

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  d1228e4

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Commits on Aug 17, 2024

• Fixed explicit grid issue

  ebanyas

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  a6f3ddf

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• _caffeinate_kpoints is fully functional (famous last words)

  ebanyas

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  6c173f6

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• another module rename

  ebanyas

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  5a7c0b7

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• fixed bug in gamma-point only explicit grids

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  33e9713

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• fixed tetrahedra warning error

  ebanyas

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  8556161

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Commits on Aug 20, 2024

• added caffeination support for POSCAR files

  ebanyas

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  ca16483

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• cleaning up Poscar implementation

  ebanyas

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  3c11dd2

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• reverting unintended pwin changes

  ebanyas

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  8d4160c

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• created sub-functions for k-point caffeination

  ebanyas

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  e45ffae

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• fixed poscar bug

  ebanyas

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  05bb85c

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• Didn't really fix the ibrav check

  ebanyas

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  49fa739

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• updated ibrav kwarg handling

  ebanyas

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  73dc5b7

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• removed superfluous ibrav type-checking

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  5f6c996

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Commits on Aug 21, 2024

• added custom warning class for tpiba conversion (for later filtering in Caffeinator)

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• changed return logic for k-point converters

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  874ce94

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• removed useless Angstrom comment

  ebanyas

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  50fe91b

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• fixed species bug

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  5b5f529

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• updated line_mode conversion

  ebanyas

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  f052358

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• Final reformat and lint

  oashour

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  89f67f1

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