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Support forward files for simplify #1092

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merged 3 commits into from
Dec 30, 2022
Merged

Support forward files for simplify #1092

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9d20f19
support "user_forward_files" for `simplify`
HuangJiameng Dec 29, 2022
99cb085
user_forward_files should be applied only when labeled is False
HuangJiameng Dec 30, 2022
fa5eb16
fix dependency
HuangJiameng Dec 30, 2022
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3 changes: 2 additions & 1 deletion dpgen/generator/lib/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -92,6 +92,7 @@ def symlink_user_forward_files(mdata, task_type, work_path, task_format = None):
for task in tasks:
if os.path.isfile(os.path.join(task, os.path.basename(file))):
os.remove(os.path.join(task, os.path.basename(file)))
os.symlink(file, os.path.join(task, os.path.basename(file)))
abs_file = os.path.abspath(file)
os.symlink(abs_file, os.path.join(task, os.path.basename(file)))
return

5 changes: 5 additions & 0 deletions dpgen/simplify/simplify.py
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Expand Up @@ -29,6 +29,7 @@
from dpgen.generator.run import make_train, run_train, post_train, run_fp, post_fp, fp_name, model_devi_name, train_name, train_task_fmt, sys_link_fp_vasp_pp, make_fp_vasp_incar, make_fp_vasp_kp, make_fp_vasp_cp_cvasp, data_system_fmt, model_devi_task_fmt, fp_task_fmt
# TODO: maybe the following functions can be moved to dpgen.util
from dpgen.generator.lib.utils import log_iter, make_iter_name, create_path, record_iter
from dpgen.generator.lib.utils import symlink_user_forward_files
from dpgen.generator.lib.gaussian import make_gaussian_input
from dpgen.remote.decide_machine import convert_mdata
from .arginfo import simplify_jdata_arginfo
Expand Down Expand Up @@ -411,6 +412,10 @@ def make_fp(iter_index, jdata, mdata):
else:
make_fp_configs(iter_index, jdata)
make_fp_calculation(iter_index, jdata)
# Copy user defined forward_files
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, fp_name)
symlink_user_forward_files(mdata=mdata, task_type="fp", work_path=work_path)


def run_iter(param_file, machine_file):
Expand Down