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Transition to pymatgen VASP input sets #854

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Jul 30, 2024
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fe04d57
complete refactor to PMG input sets for vasp
esoteric-ephemera May 15, 2024
d3824fa
bug fixes for input set change
esoteric-ephemera May 16, 2024
2d84c67
linting
esoteric-ephemera May 16, 2024
e580080
move type import to type_checking block
esoteric-ephemera May 16, 2024
e348dfe
remove duplicated MP yaml files
esoteric-ephemera May 16, 2024
fbb94a4
drop dict.get(key, None) -> dict.get(key)
janosh May 16, 2024
14f67fe
change inheritance slightly, install pmg from pr
esoteric-ephemera May 17, 2024
9e83245
linting
esoteric-ephemera May 17, 2024
23a9cf0
revert vis["INCAR"] --> vis.incar
esoteric-ephemera May 17, 2024
9797971
fix lobster interface
esoteric-ephemera May 17, 2024
a4945e8
remove lobster test file
esoteric-ephemera May 17, 2024
0ae9cb9
Merge branch 'materialsproject:main' into pmg
esoteric-ephemera May 29, 2024
e73c239
revert pymatgen testing install now that separate pr is merged
esoteric-ephemera May 29, 2024
ec26140
try to force pip install of pymatgen in testing
esoteric-ephemera May 29, 2024
5610451
force pmg to install from git
esoteric-ephemera May 30, 2024
8845fd7
improve check_poscar method to account for reordering of sites in POSCAR
esoteric-ephemera May 30, 2024
4de6f7c
linting
esoteric-ephemera May 30, 2024
1828d09
remove POTCARs and replace with spec where appropriate; remove unused…
esoteric-ephemera May 31, 2024
319998e
restore missing test file, but only header of POTCAR
esoteric-ephemera May 31, 2024
b7321cb
remove POTCAR.orig.spec files
esoteric-ephemera May 31, 2024
a3ff18b
gzip test input files
esoteric-ephemera May 31, 2024
fdaecbf
linting
esoteric-ephemera May 31, 2024
59318f0
slightly refactor MP sets
esoteric-ephemera May 31, 2024
a6af306
precommit
esoteric-ephemera May 31, 2024
b86f4f1
slight matpes modification
esoteric-ephemera May 31, 2024
2336732
precommit
esoteric-ephemera May 31, 2024
45f1667
revert gh workflow dependency install
esoteric-ephemera May 31, 2024
895c92f
update changelog
esoteric-ephemera May 31, 2024
a1faf6f
fix pymatgen pip version install for strict
esoteric-ephemera May 31, 2024
a10163e
Merge branch 'materialsproject:main' into pmg
esoteric-ephemera Jun 3, 2024
7605b9e
Merge branch 'materialsproject:main' into pmg
esoteric-ephemera Jun 5, 2024
4303f06
bump pymatgen to v2024.6.4
janosh Jun 5, 2024
5b10796
refactor MP and MatPES VASP input sets to inherit directly from pymat…
esoteric-ephemera Jun 5, 2024
7476f8a
linting
esoteric-ephemera Jun 5, 2024
5fe41c8
further cleanup matpes r2scan set
esoteric-ephemera Jun 5, 2024
172239b
change ase to use most recent pypi release
esoteric-ephemera Jun 5, 2024
734e170
add missing pip install line
esoteric-ephemera Jun 5, 2024
59e7250
Merge branch 'main' into pmg
esoteric-ephemera Jun 10, 2024
afdaf9c
Merge branch 'main' into pmg
esoteric-ephemera Jun 24, 2024
0c31ccd
revert lobster vis potcar changes
esoteric-ephemera Jun 24, 2024
a2f627d
remove version conflict
esoteric-ephemera Jun 24, 2024
5403bab
remove version conflict
esoteric-ephemera Jun 24, 2024
a499738
remove version conflict
esoteric-ephemera Jun 24, 2024
a7a5559
Merge branch 'main' into pmg
esoteric-ephemera Jul 2, 2024
4e62a8c
Merge branch 'main' into pmg
esoteric-ephemera Jul 9, 2024
5944320
Merge branch 'main' into pmg
esoteric-ephemera Jul 11, 2024
2a6f8cf
replace lobster sets with pymatgen equivalents
esoteric-ephemera Jul 11, 2024
8b0a080
precommit
esoteric-ephemera Jul 11, 2024
4322fbf
add ispin to lobster tightstatitsetgenerator
esoteric-ephemera Jul 11, 2024
10008f6
remove BaseVasp.yaml to rely on inheritance from MP input sets
esoteric-ephemera Jul 11, 2024
c3dcef0
precommit
esoteric-ephemera Jul 11, 2024
a37612b
remove temp test file
esoteric-ephemera Jul 11, 2024
376b13f
Merge branch 'main' into pmg
esoteric-ephemera Jul 15, 2024
0cfbcfb
Merge branch 'main' into pmg
esoteric-ephemera Jul 18, 2024
7194211
move matpes jobs/flow to pymatgen sets, mark matpes sets for deprecation
esoteric-ephemera Jul 18, 2024
99a712a
lint
esoteric-ephemera Jul 18, 2024
3f923aa
Merge branch 'main' into pmg
esoteric-ephemera Jul 19, 2024
b6e7aaa
move mp sets fully to pmg, add deprecation warnings to existing atoma…
esoteric-ephemera Jul 19, 2024
7427e13
remove mp set dependence from tests
esoteric-ephemera Jul 19, 2024
93d3af2
precommit
esoteric-ephemera Jul 19, 2024
4a56539
add bandgap_tol options to vasp.test_sets
esoteric-ephemera Jul 19, 2024
624f551
remove todo from tests.vasp.flows.test_mp
esoteric-ephemera Jul 19, 2024
56d7731
add pytest.warns check for deprecated mp sets
esoteric-ephemera Jul 19, 2024
bd98d1b
Merge branch 'main' into pmg
esoteric-ephemera Jul 22, 2024
2a1fb54
revert docstr changes
esoteric-ephemera Jul 24, 2024
c528153
move deprecation warnings from __post_init__ to class
janosh Jul 29, 2024
c87df9c
pin monty==2024.7.30 in deps and strict
janosh Jul 29, 2024
6176d49
add kludge for monty zpath
esoteric-ephemera Jul 29, 2024
34f937d
precommit
esoteric-ephemera Jul 29, 2024
14d7a5e
Merge branch 'main' into pmg
esoteric-ephemera Jul 29, 2024
1232090
extend monty fix to vasp tests
esoteric-ephemera Jul 29, 2024
fedf257
precommit
esoteric-ephemera Jul 29, 2024
9fb14e9
Merge branch 'main' into pmg
esoteric-ephemera Jul 30, 2024
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4 changes: 2 additions & 2 deletions src/atomate2/vasp/files.py
Original file line number Diff line number Diff line change
Expand Up @@ -192,7 +192,7 @@ def write_vasp_input_set(
)

if apply_incar_updates:
vis.incar.update(SETTINGS.VASP_INCAR_UPDATES)
vis["INCAR"].update(SETTINGS.VASP_INCAR_UPDATES)
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might make sense to add

@property
def incar(self) -> Incar:
    """INCAR object."""
    return self["INCAR"]

and co for POTCAR, POSCAR, ... to pymatgen DictSet so we can keep vis.incar here

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Done on the pmg side


if clean_prev:
# remove previous inputs (prevents old KPOINTS file from overriding KSPACING)
Expand All @@ -201,4 +201,4 @@ def write_vasp_input_set(
Path(filename).unlink()

logger.info("Writing VASP input set.")
vis.write_input(directory, potcar_spec=potcar_spec, **kwargs)
vis.write_input(directory, **kwargs)
2 changes: 1 addition & 1 deletion src/atomate2/vasp/flows/defect.py
Original file line number Diff line number Diff line change
Expand Up @@ -207,7 +207,7 @@ def check_defect_relax_maker(relax_maker: RelaxMaker) -> RelaxMaker:
input_gen = relax_maker.input_set_generator
if input_gen.use_structure_charge is False:
raise ValueError("use_structure_charge should be set to True")
isif_ = input_gen.get_incar_updates(None).get("ISIF", None)
isif_ = input_gen.incar_updates.get("ISIF", None)
isif = input_gen.user_incar_settings.get("ISIF", isif_)
if isif != 2:
raise ValueError("ISIF should be set to 2")
Expand Down
207 changes: 0 additions & 207 deletions src/atomate2/vasp/sets/BaseMPGGASet.yaml

This file was deleted.

160 changes: 0 additions & 160 deletions src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml

This file was deleted.

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