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Support forward files for init_surf #909

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merged 5 commits into from
Aug 30, 2022
Merged

Support forward files for init_surf #909

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3865a52
support 'forward_files' in mdata['fp']
Aug 19, 2022
09ad141
optimize forward_common_files
HuangJiameng Aug 23, 2022
03adadd
add user_forward_files into forward_files
HuangJiameng Aug 23, 2022
78a9f7c
add files exist check
HuangJiameng Aug 23, 2022
0065cdb
update init_surf with dpgen.generator.lib.utils.symlink_user_forward_…
HuangJiameng Aug 24, 2022
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8 changes: 8 additions & 0 deletions dpgen/data/surf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@
from dpgen import ROOT_PATH
from dpgen.remote.decide_machine import convert_mdata
from dpgen.dispatcher.Dispatcher import make_submission_compat
from dpgen.generator.lib.utils import symlink_user_forward_files
#-----PMG---------
from pymatgen.io.vasp import Poscar
from pymatgen.core import Structure, Element
Expand Down Expand Up @@ -548,6 +549,13 @@ def run_vasp_relax(jdata, mdata):
forward_files = ["POSCAR", "INCAR", "POTCAR"]
backward_files = ["OUTCAR","CONTCAR"]
forward_common_files = []
work_path_list = glob.glob(os.path.join(work_dir, "surf-*"))
task_format = {"fp" : "sys-*"}
for work_path in work_path_list :
symlink_user_forward_files(mdata=mdata, task_type="fp", work_path=work_path, task_format=task_format)
Comment on lines +552 to +555
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@njzjz njzjz Aug 28, 2022 •
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Why not directly set the format as surf-*/sys-*

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Because surf-* seems to align with the meaning of work_path.

user_forward_files = mdata.get("fp" + "_user_forward_files", [])
forward_files += [os.path.basename(file) for file in user_forward_files]
backward_files += mdata.get("fp" + "_user_backward_files", [])
#if 'cvasp' in mdata['fp_resources']:
# if mdata['fp_resources']['cvasp']:
# forward_common_files=['cvasp.py']
Expand Down