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fix dispatcher bugs in autotest run #568

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merged 5 commits into from
Oct 11, 2021
Merged

fix dispatcher bugs in autotest run #568

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e9d5952
Merge pull request #523 from deepmodeling/devel
amcadmus Aug 27, 2021
fb30edf
fix typo in github actions release to conda
Aug 27, 2021
9dbac8d
Merge pull request #524 from felix5572/master
amcadmus Aug 28, 2021
02037ad
Get from_poscar_path only when from_poscar is true (#537)
shazj99 Sep 8, 2021
a8b940f
fix dispatcher bugs in autotest run
Oct 11, 2021
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2 changes: 1 addition & 1 deletion .github/workflows/release.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ on:
- 'v*'

jobs:
publish-conda:
conda-publish:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
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58 changes: 29 additions & 29 deletions dpgen/auto_test/common_equi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -159,35 +159,35 @@ def run_equi(confs,
disp = make_dispatcher(machine, resources, work_path, [run_tasks[ii]], group_size)
print("%s --> Runing... "%(work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_tasks[ii]],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_tasks,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog = 'outlog',
errlog = 'errlog'
)
submission.run_submission()
api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_tasks[ii]],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_tasks,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog = 'outlog',
errlog = 'errlog'
)
submission.run_submission()


def post_equi(confs, inter_param):
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2 changes: 1 addition & 1 deletion dpgen/data/gen.py
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Expand Up @@ -80,9 +80,9 @@ def out_dir_name(jdata) :
from_poscar = False
if 'from_poscar' in jdata :
from_poscar = jdata['from_poscar']
from_poscar_path = jdata['from_poscar_path']

if from_poscar:
from_poscar_path = jdata['from_poscar_path']
poscar_name = os.path.basename(from_poscar_path)
cell_str = "%02d" % (super_cell[0])
for ii in range(1,len(super_cell)) :
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