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Simplify case handling in lobster.inputs #3848

Merged
merged 65 commits into from
Jun 8, 2024
Merged

Simplify case handling in lobster.inputs #3848

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4e62331
replace hard-coded cls name
DanielYang59 Apr 15, 2024
0c11783
docstring and type minor cleanup
DanielYang59 Apr 15, 2024
77ac8cf
BREAKING: rename LISTKEYWORDS to LIST_KEYWORDS
DanielYang59 Apr 15, 2024
a3301ac
add some TODO tags
DanielYang59 Apr 16, 2024
6a938ce
Merge branch 'master' into tweak-lobster
DanielYang59 Apr 21, 2024
4ab16bd
replace hard-coded cls name
DanielYang59 Apr 15, 2024
4fd8431
docstring and type minor cleanup
DanielYang59 Apr 15, 2024
860627b
BREAKING: rename LISTKEYWORDS to LIST_KEYWORDS
DanielYang59 Apr 15, 2024
01ddbf3
add TODO tags
DanielYang59 Apr 21, 2024
d170ee8
Merge branch 'tweak-lobster' of github.com:DanielYang59/pymatgen into…
DanielYang59 Apr 21, 2024
aafea4d
Merge branch 'master' into tweak-lobster
DanielYang59 Apr 23, 2024
a652f3f
merge master
DanielYang59 Apr 28, 2024
78baae0
fix case in name
DanielYang59 Apr 28, 2024
4730831
Merge branch 'master' into tweak-lobster
DanielYang59 Apr 29, 2024
6c7afd9
Merge branch 'master' into tweak-lobster
DanielYang59 May 2, 2024
d06a624
merge master branch
DanielYang59 May 30, 2024
e3b9338
pre-commit auto-fixes
pre-commit-ci[bot] May 30, 2024
de9912a
properly access classvar
DanielYang59 May 30, 2024
a7e6d6f
pre-commit auto-fixes
pre-commit-ci[bot] May 30, 2024
d15d643
restore from_file position
DanielYang59 May 30, 2024
f842b3c
use PathLike over str
DanielYang59 May 30, 2024
4fafd52
avoid overwrite sha256 import
DanielYang59 May 30, 2024
3cd750c
use elif to avoid repeated check
DanielYang59 May 30, 2024
ee4270d
use set for membership check
DanielYang59 May 30, 2024
8b81ce2
simplify dict related magic methods
DanielYang59 May 30, 2024
f1348fb
simplify write_lobsterin and add test for update operation
DanielYang59 May 30, 2024
60d2f5b
simplify from_file method
DanielYang59 May 30, 2024
4b2fada
simplify comment remove and duplicate check
DanielYang59 May 30, 2024
6f11922
remove indentation level
DanielYang59 May 30, 2024
841a682
handle multi space in split
DanielYang59 May 30, 2024
a47f6ba
fix typo in err msg
DanielYang59 May 30, 2024
22e69a0
tweak ordering
DanielYang59 May 30, 2024
90d9cc5
tweak naming and comments
DanielYang59 May 30, 2024
2c5988f
access classvar thru class instead of instance
DanielYang59 May 30, 2024
5ec9b98
tweak docstrings
DanielYang59 May 30, 2024
2ac68a4
simplify `diff`
DanielYang59 May 30, 2024
ec36812
add diff params to check
DanielYang59 May 30, 2024
e1f1c84
replace element with value
DanielYang59 May 30, 2024
485ce01
add unit test for __contains__
DanielYang59 May 30, 2024
188432c
Merge branch 'master' into tweak-lobster
shyuep May 30, 2024
01102d7
Merge branch 'master' into tweak-lobster
DanielYang59 May 30, 2024
d9bb1aa
revert error msg
DanielYang59 May 31, 2024
a121c37
add tests for exceptions
DanielYang59 May 31, 2024
2cac5f7
simplify magic method with super call
DanielYang59 May 31, 2024
a2678bf
avoid bypassing method resolution order
DanielYang59 May 31, 2024
1dc2ed8
relocate |= test case
DanielYang59 May 31, 2024
b3255de
tweak doc
DanielYang59 May 31, 2024
e3a949f
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 1, 2024
80749ff
fix issues proposed by Christina
DanielYang59 Jun 3, 2024
a114232
add LOBSTER 5 keywords
DanielYang59 Jun 3, 2024
bf0ad82
use more specific classvar type
DanielYang59 Jun 3, 2024
44e895a
use `lobsterin keywords`
DanielYang59 Jun 3, 2024
d8f0764
update comments as suggested
DanielYang59 Jun 4, 2024
51fcd24
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 4, 2024
11dd7c1
update supported ISYM value
DanielYang59 Jun 4, 2024
1bd945e
add unit test for case of diff method
DanielYang59 Jun 4, 2024
b351443
change default ISYM from -1 to 0
DanielYang59 Jun 4, 2024
08d4816
add some missing keywords
DanielYang59 Jun 4, 2024
e952541
set default isym in write_incar/kpoints directly to 0
DanielYang59 Jun 4, 2024
0f790df
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 5, 2024
47a8554
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 7, 2024
67c85c5
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 7, 2024
f061825
Merge branch 'master' into tweak-lobster
DanielYang59 Jun 8, 2024
d6727d5
replace std lib tempfile with self.tmp_path pytest fixture
janosh Jun 8, 2024
3e570a9
improve potential_type doc str
janosh Jun 8, 2024
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