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Add support for per-atomic-config calculator in generic.calculator. #254

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Sep 22, 2023
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5b5d2a4
Add support for per-atomic-config calculator in generic.calculator.
bernstei Jul 26, 2023
07e3b33
Typos in new per-config calculator params
bernstei Jul 27, 2023
494d382
debug of pickeld calculator
Felixrccs Aug 8, 2023
a23ce65
calculator default construction
Aug 15, 2023
ebfe2fb
Merge pull request #256 from Felixrccs/autopara_calc_params
bernstei Aug 15, 2023
a4cfac2
Merge branch 'main' into autopara_calc_params
bernstei Aug 15, 2023
e84cbaf
logo files from Olga Vinogradova <[email protected]>. they are f…
gabor1 Aug 4, 2023
e57e8c6
Update README.md with logo
gabor1 Aug 4, 2023
e6254ae
add wfl logo to the docs
gelzinyte Aug 17, 2023
73f03ec
Merge branch 'autopara_calc_params' of ssh://github.com/libAtoms/work…
bernstei Aug 18, 2023
7eb2702
Merge branch 'main' into autopara_calc_params
bernstei Aug 18, 2023
175d486
per configuration pytest
Aug 21, 2023
2bbde81
try to dedug vasp pytest
Aug 22, 2023
76282b9
LJ/Morse-based per config pytest
Sep 6, 2023
5241f4f
switch Morse to EMT
Sep 6, 2023
6f8cfa4
Revert "try to dedug vasp pytest"
Sep 6, 2023
1e195f4
Merge pull request #261 from Felixrccs/autopara_calc_params
bernstei Sep 6, 2023
c1d28ee
Debug of test
Felixrccs Sep 22, 2023
2c94665
Merge branch 'autopara_calc_params' of github:Felixrccs/workflow into…
Felixrccs Sep 22, 2023
1d8756a
debug
Felixrccs Sep 22, 2023
053e0e7
Merge branch 'libAtoms:autopara_calc_params' into autopara_calc_params
Felixrccs Sep 22, 2023
cd3453e
Merge pull request #265 from Felixrccs/autopara_calc_params
bernstei Sep 22, 2023
279d6b3
Cleanup of new per-config calculator VASP test
bernstei Sep 22, 2023
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Debug of test
  • Loading branch information
Felixrccs committed Sep 22, 2023
commit c1d28ee1645f0d574d2730e8c5028b14be7dae90
8 changes: 4 additions & 4 deletions tests/calculators/test_vasp.py
Original file line number Diff line number Diff line change
Expand Up @@ -253,13 +253,13 @@ def test_vasp_scratchdir(tmp_path, monkeypatch):
# ase.io.write(sys.stdout, list(configs_eval), format='extxyz')



def test_vasp_per_configuration(tmp_path):
vasp_kwargs = {
"encut": 200.0, # kinetic energy cutoff
"ediff": 1.0e-3,
"kspacing": 1.0,
"pp": os.environ['PYTEST_VASP_POTCAR_DIR'],
"workdir": tmp_path
}

atoms = [Atoms('Si', cell=(2, 2, 2), pbc=[True] * 3), Atoms('Si', cell=(2, 2, 2), pbc=[True] * 3), Atoms('Si', cell=(2, 2, 2), pbc=[True] * 3)]
Expand All @@ -276,18 +276,18 @@ def test_vasp_per_configuration(tmp_path):
calculator = (Vasp, [], vasp_kwargs)

configs_eval = generic.calculate(
inputs=ConfigSet(tmp_path / 'vasp_in.xyz'),
inputs=ConfigSet(atoms),
outputs=OutputSpec('vasp_out.regular.xyz', file_root=tmp_path),
calculator=calculator,
output_prefix='TEST_')

ats = list(configs_eval)
print(ats[2].info)

with open(os.path.join(tmp_path,ats[2]), 'r') as fo:
with open(os.path.join(tmp_path,ats[2].info['vasp_rundir'],'INCAR'), 'r') as fo:
for i in fo.readlines():
if i.split()[0] == 'ENCUT':
assert float(i.split()[-1]) == 240.0

assert ats[0].info['TEST_energy'] > ats[1].info['TEST_energy'] > ats[2].info['TEST_energy']
# import sys
# ase.io.write(sys.stdout, list(configs_eval), format='extxyz')