4ef3913

Added two funcs to PMG's PotcarSingle to better check POTCAR meta

Sep 22, 2023

e6a9b42

updates to gen new meta for potcar validation

Sep 25, 2023

ee5cafa

use only req'd potcar meta, and not full contents of psctr header

Sep 25, 2023

0525ddd

use only req'd potcar meta, and not full contents of psctr header 2/*

Sep 25, 2023

983598e

Use PSCTR instead of keywords attr to generate meta

Sep 25, 2023

23cd75b

Use PSCTR instead of keywords attr to generate meta

Sep 26, 2023

7991fae

First attempt at new POTCAR hashing ready, tests pass

Sep 26, 2023

e066d5f

Cleanup and prep for PR

Sep 26, 2023

f789f98

rm tmp.diff

janosh Sep 26, 2023

d4f15b4

gzip POTCAR_META.json

janosh Sep 26, 2023

15075b6

auto-format vasp/inputs.py

janosh Sep 26, 2023

b492cba

Merge branch 'master' into esoteric-ephemera/master

janosh Sep 26, 2023

12189c4

pre-commit auto-fixes

pre-commit-ci[bot] Sep 26, 2023

1ea1804

Updating in response to PMG maintainer comments

Sep 26, 2023

394f133

deduplicate cwd and rename module_dir

janosh Sep 27, 2023

b72f476

make is PotcarSingle.is_valid property

janosh Sep 27, 2023

be7ffb7

remove newlines from warning

janosh Sep 27, 2023

d33e2ab

snake_case

janosh Sep 27, 2023

1f815a3

rename _str_to_py to _fortran_style_str_to_py_var; update test_identi…

Sep 27, 2023

f533081

tweak UnknownPotcarWarning msg

janosh Sep 27, 2023

f80160f

rm POT_GGA_PAW_PBE_54/POTCAR.Fe_broken.gz and try to invalidate POTCA…

janosh Sep 27, 2023

d9be5b0

test a 2nd POTCAR in TestPotcarSingle

janosh Sep 27, 2023

a65efc4

fix 5 mypy errors in PotcarSingle.__init__

janosh Sep 28, 2023

99931d8

google doc str

janosh Sep 28, 2023

5fdc753

turn PotcarSingle hash methods into properties

janosh Sep 28, 2023

2e0b53d

add test_potcar_file_hash and test_sha256_file_hash

janosh Sep 28, 2023

f2756cd

no need to have data_stats as class method

janosh Sep 28, 2023

27418bf

remove PotcarSingle.keywords, replaced by PotcarSingle.PSCTR

janosh Sep 28, 2023

4b8a950

rename PotcarSingle.PSCTR to PotcarSingle.keywords

janosh Sep 28, 2023

9c048b6

wip

janosh Sep 28, 2023

2f65721

test_is_valid use deep copies for each invalidation

janosh Sep 28, 2023

a0ded26

reintroduce PotcarSingle.hash and file_hash attrs

janosh Sep 28, 2023

ab5ae17

delete alias test_dir_doscar for TEST_FILES_DIR

janosh Sep 28, 2023

9505f8e

fix test_get_all_possible_basis_functions

janosh Sep 28, 2023

b695942

fix TestMPScanRelaxSet.test_write_input polluting git repo on failure

janosh Sep 29, 2023

89c74b6

git checkout master tests/files/POT_GGA_PAW_PBE_54/POTCAR.{Fe_pv,O}.gz

janosh Sep 29, 2023

4a20c93

mv pymatgen/io/vasp/{POTCAR_META,potcar_summary_stats}.json.gz

janosh Sep 29, 2023

c329ff5

move _fortran_style_str_to_py_var into def is_valid()

janosh Sep 29, 2023

933f1c1

rename PotcarSingle.sha256_file_hash to sha256_computed_file_hash

janosh Sep 29, 2023

d1eede9

missed a hash_sha256_computed->sha256_computed_file_hash rename

janosh Sep 29, 2023

1c35748

add PotcarSingle property hash_sha256_from_file

janosh Sep 29, 2023

14d6515

remove old unknown Potcar warning when self.hash_sha256_from_file != …

janosh Sep 29, 2023

8ae3eca

delete test_potcar_file_hash_warning, use that potcar test file as va…

janosh Sep 29, 2023

7a19eaa

remove aliases hash for md5_header_hash and file_hash for md5_compute…

janosh Sep 29, 2023

20bd485

load pymatgen and VASP hashes only once in module scope

janosh Sep 29, 2023

8ba2a4c

git checkout master tests/files/POT_GGA_PAW_PBE_54/POTCAR.Fe_O.gz

janosh Sep 29, 2023

6900a02

remove vestiges of potcar_hash alias for md5_computed_file_hash

janosh Sep 29, 2023