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check validity of data systems. print help message #624

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May 13, 2021
Merged

check validity of data systems. print help message #624

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17 changes: 17 additions & 0 deletions deepmd/entrypoints/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@
import json
import logging
import time
import os
from typing import Dict, TYPE_CHECKING, List, Optional, Any

import numpy as np
Expand Down Expand Up @@ -271,6 +272,22 @@ def get_data(jdata: Dict[str, Any], rcut, type_map, modifier):
systems = j_must_have(jdata, "systems")
if isinstance(systems, str):
systems = expand_sys_str(systems)
help_msg = 'Please check your setting for data systems'
# check length of systems
if len(systems) == 0:
msg = 'cannot find valid a data system'
log.fatal(msg)
raise IOError(msg, help_msg)
# rougly check all items in systems are valid
for ii in systems:
if (not os.path.isdir(ii)):
msg = f'dir {ii} is not a valid dir'
log.fatal(msg)
raise IOError(msg, help_msg)
if (not os.path.isfile(os.path.join(ii, 'type.raw'))):
msg = f'dir {ii} is not a valid data system dir'
log.fatal(msg)
raise IOError(msg, help_msg)

batch_size = j_must_have(jdata, "batch_size")
sys_probs = jdata.get("sys_probs", None)
Expand Down