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fix: bump the upper bound of deepmd version #1691

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Dec 23, 2024
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fix: bump the upper bound of deepmd version #1691

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8 changes: 4 additions & 4 deletions dpgen/generator/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -297,8 +297,8 @@ def model_devi_jobs_args() -> list[Argument]:
doc_taup = "Coupling time of barostat (ps)."
doc_model_devi_f_trust_lo = "Lower bound of forces for the selection. If dict, should be set for each index in sys_idx, respectively."
doc_model_devi_f_trust_hi = "Upper bound of forces for the selection. If dict, should be set for each index in sys_idx, respectively."
doc_model_devi_v_trust_lo = "Lower bound of virial for the selection. If dict, should be set for each index in sys_idx, respectively. Should be used with DeePMD-kit v2.x."
doc_model_devi_v_trust_hi = "Upper bound of virial for the selection. If dict, should be set for each index in sys_idx, respectively. Should be used with DeePMD-kit v2.x."
doc_model_devi_v_trust_lo = "Lower bound of virial for the selection. If dict, should be set for each index in sys_idx, respectively. Should be used with DeePMD-kit v2 or above."
doc_model_devi_v_trust_hi = "Upper bound of virial for the selection. If dict, should be set for each index in sys_idx, respectively. Should be used with DeePMD-kit v2 or above."

args = [
model_devi_jobs_template_args(),
Expand Down Expand Up @@ -351,8 +351,8 @@ def model_devi_lmp_args() -> list[Argument]:
doc_model_devi_skip = "Number of structures skipped for fp in each MD."
doc_model_devi_f_trust_lo = "Lower bound of forces for the selection. If list or dict, should be set for each index in sys_configs, respectively."
doc_model_devi_f_trust_hi = "Upper bound of forces for the selection. If list or dict, should be set for each index in sys_configs, respectively."
doc_model_devi_v_trust_lo = "Lower bound of virial for the selection. If list or dict, should be set for each index in sys_configs, respectively. Should be used with DeePMD-kit v2.x."
doc_model_devi_v_trust_hi = "Upper bound of virial for the selection. If list or dict, should be set for each index in sys_configs, respectively. Should be used with DeePMD-kit v2.x."
doc_model_devi_v_trust_lo = "Lower bound of virial for the selection. If list or dict, should be set for each index in sys_configs, respectively. Should be used with DeePMD-kit v2 or above."
doc_model_devi_v_trust_hi = "Upper bound of virial for the selection. If list or dict, should be set for each index in sys_configs, respectively. Should be used with DeePMD-kit v2 or above."
doc_model_devi_adapt_trust_lo = (
"Adaptively determines the lower trust levels of force and virial. This option should be used together with model_devi_numb_candi_f, model_devi_numb_candi_v and optionally with model_devi_perc_candi_f and model_devi_perc_candi_v. dpgen will make two sets:\n\n\
- 1. From the frames with force model deviation lower than model_devi_f_trust_hi, select max(model_devi_numb_candi_f, model_devi_perc_candi_f*n_frames) frames with largest force model deviation. \n\n\
Expand Down
16 changes: 8 additions & 8 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -474,7 +474,7 @@
raise RuntimeError("invalid setting for use_ele_temp " + str(use_ele_temp))
elif Version(mdata["deepmd_version"]) >= Version("2") and Version(
mdata["deepmd_version"]
) < Version("3"):
) < Version("4"):
# 2.x
jinput["training"].setdefault("training_data", {})
jinput["training"]["training_data"]["systems"] = init_data_sys
Expand All @@ -497,7 +497,7 @@
raise RuntimeError("invalid setting for use_ele_temp " + str(use_ele_temp))
else:
raise RuntimeError(
"DP-GEN currently only supports for DeePMD-kit 1.x or 2.x version!"
"DP-GEN currently only supports for DeePMD-kit 1.x to 3.x version!"
)
# set training reuse model
if auto_ratio:
Expand All @@ -522,7 +522,7 @@
1.0 - training_reuse_old_ratio,
)
)
elif Version("2") <= Version(mdata["deepmd_version"]) < Version("3"):
elif Version("2") <= Version(mdata["deepmd_version"]) < Version("4"):

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jinput["training"]["training_data"]["auto_prob"] = (
"prob_sys_size; 0:%d:%f; %d:%d:%f" # noqa: UP031
% (
Expand Down Expand Up @@ -571,7 +571,7 @@
# set random seed for each model
if Version(mdata["deepmd_version"]) >= Version("1") and Version(
mdata["deepmd_version"]
) < Version("3"):
) < Version("4"):
# 1.x
if "descriptor" not in jinput["model"]:
pass
Expand All @@ -595,7 +595,7 @@
jinput["training"]["seed"] = random.randrange(sys.maxsize) % (2**32)
else:
raise RuntimeError(
"DP-GEN currently only supports for DeePMD-kit 1.x or 2.x version!"
"DP-GEN currently only supports for DeePMD-kit 1.x to 3.x version!"
)
# set model activation function
if model_devi_activation_func is not None:
Expand Down Expand Up @@ -785,7 +785,7 @@
commands = []
if Version(mdata["deepmd_version"]) >= Version("1") and Version(
mdata["deepmd_version"]
) < Version("3"):
) < Version("4"):
# 1.x
## Commands are like `dp train` and `dp freeze`
## train_command should not be None
Expand Down Expand Up @@ -818,7 +818,7 @@
commands.append(f"{train_command} compress")
else:
raise RuntimeError(
"DP-GEN currently only supports for DeePMD-kit 1.x or 2.x version!"
"DP-GEN currently only supports for DeePMD-kit 1.x to 3.x version!"
)

# _tasks = [os.path.basename(ii) for ii in all_task]
Expand Down Expand Up @@ -1695,7 +1695,7 @@
# only support for deepmd v2.0
if Version(mdata["deepmd_version"]) < Version("2.0"):
raise RuntimeError(
"Only support deepmd-kit 2.x for model_devi_engine='gromacs'"
"Only support deepmd-kit v2 or above for model_devi_engine='gromacs'"
)
model_devi_jobs = jdata["model_devi_jobs"]
if iter_index >= len(model_devi_jobs):
Expand Down
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