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model_devi | sort models in default&support user-defined order #610

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Dec 8, 2021
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model_devi | sort models in default&support user-defined order #610

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model_devi | sort models in default&support user-defined order
Vibsteamer Dec 7, 2021
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Vibsteamer Dec 7, 2021
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22 changes: 19 additions & 3 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -804,7 +804,7 @@ def make_model_devi (iter_index,
iter_name = make_iter_name(iter_index)
train_path = os.path.join(iter_name, train_name)
train_path = os.path.abspath(train_path)
models = glob.glob(os.path.join(train_path, "graph*pb"))
models = sorted(glob.glob(os.path.join(train_path, "graph*pb")))
work_path = os.path.join(iter_name, model_devi_name)
create_path(work_path)
for mm in models :
Expand Down Expand Up @@ -890,7 +890,7 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems):
iter_name = make_iter_name(iter_index)
train_path = os.path.join(iter_name, train_name)
train_path = os.path.abspath(train_path)
models = glob.glob(os.path.join(train_path, "graph*pb"))
models = sorted(glob.glob(os.path.join(train_path, "graph*pb")))
task_model_list = []
for ii in models:
task_model_list.append(os.path.join('..', os.path.basename(ii)))
Expand Down Expand Up @@ -947,7 +947,23 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems):
# revise input of lammps
with open('input.lammps') as fp:
lmp_lines = fp.readlines()
lmp_lines = revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version = deepmd_version)
# only revise the line "pair_style deepmd" if the user has not written the full line (checked by then length of the line)
template_has_pair_deepmd=1
for line_idx,line_context in enumerate(lmp_lines):
if (line_context[0] != "#") and ("pair_style" in line_context) and ("deepmd" in line_context):
template_has_pair_deepmd=0
template_pair_deepmd_idx=line_idx
if template_has_pair_deepmd == 0:
if LooseVersion(deepmd_version) < LooseVersion('1'):
if len(lmp_lines[template_pair_deepmd_idx].split()) != (len(models) + len(["pair_style","deepmd","10", "model_devi.out"])):
lmp_lines = revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version = deepmd_version)
else:
if len(lmp_lines[template_pair_deepmd_idx].split()) != (len(models) + len(["pair_style","deepmd","out_freq", "10", "out_file", "model_devi.out"])):
lmp_lines = revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version = deepmd_version)
#use revise_lmp_input_model to raise error message if "part_style" or "deepmd" not found
else:
lmp_lines = revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version = deepmd_version)

lmp_lines = revise_lmp_input_dump(lmp_lines, trj_freq)
lmp_lines = revise_by_keys(
lmp_lines, total_rev_keys[:total_num_lmp], total_rev_item[:total_num_lmp]
Expand Down