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replace distutils.version.LooseVersion by packaging.version.Version #1095

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Dec 30, 2022
Merged

replace distutils.version.LooseVersion by packaging.version.Version #1095

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6 changes: 3 additions & 3 deletions dpgen/auto_test/common_equi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
from dpgen.auto_test.calculator import make_calculator
from dpgen.auto_test.mpdb import get_structure
from dpgen.dispatcher.Dispatcher import make_dispatcher
from distutils.version import LooseVersion
from packaging.version import Version
from dpgen.dispatcher.Dispatcher import make_submission
from dpgen.remote.decide_machine import convert_mdata
from dpgen.auto_test.lib.utils import create_path
Expand Down Expand Up @@ -177,7 +177,7 @@ def run_equi(confs,
print("%s --> Runing... " % (work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
Expand All @@ -191,7 +191,7 @@ def run_equi(confs,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):

submission = make_submission(
mdata_machine=machine,
Expand Down
6 changes: 3 additions & 3 deletions dpgen/auto_test/common_prop.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
from distutils.version import LooseVersion
from packaging.version import Version
import glob
import os
import warnings
Expand Down Expand Up @@ -191,7 +191,7 @@ def worker(work_path,
run_tasks = [os.path.basename(ii) for ii in all_task]
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
Expand All @@ -205,7 +205,7 @@ def worker(work_path,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resources=resources,
Expand Down
4 changes: 2 additions & 2 deletions dpgen/auto_test/lib/lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
import dpdata
import subprocess as sp
import dpgen.auto_test.lib.util as util
from distutils.version import LooseVersion
from packaging.version import Version
from dpdata.periodic_table import Element


Expand Down Expand Up @@ -103,7 +103,7 @@ def inter_deepmd(param):
model_list = ""
for ii in models:
model_list += ii + " "
if LooseVersion(deepmd_version) < LooseVersion('1'):
if Version(deepmd_version) < Version('1'):
## DeePMD-kit version == 0.x
if len(models) > 1:
ret += '%s 10 model_devi.out\n' % model_list
Expand Down
18 changes: 9 additions & 9 deletions dpgen/data/gen.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@
import dpgen.data.tools.bcc as bcc
import dpgen.data.tools.diamond as diamond
import dpgen.data.tools.sc as sc
from distutils.version import LooseVersion
from packaging.version import Version
from dpgen.generator.lib.vasp import incar_upper
from dpgen.generator.lib.utils import symlink_user_forward_files
from dpgen.generator.lib.abacus_scf import get_abacus_input_parameters, get_abacus_STRU, make_supercell_abacus, make_abacus_scf_stru\
Expand Down Expand Up @@ -1061,7 +1061,7 @@ def run_vasp_relax(jdata, mdata):
run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
Expand All @@ -1074,7 +1074,7 @@ def run_vasp_relax(jdata, mdata):
forward_files,
backward_files)

elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
submission = make_submission(
mdata['fp_machine'],
mdata['fp_resources'],
Expand Down Expand Up @@ -1197,7 +1197,7 @@ def run_abacus_relax(jdata, mdata):
run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
Expand All @@ -1210,7 +1210,7 @@ def run_abacus_relax(jdata, mdata):
forward_files,
backward_files)

elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
submission = make_submission(
mdata['fp_machine'],
mdata['fp_resources'],
Expand Down Expand Up @@ -1264,7 +1264,7 @@ def run_vasp_md(jdata, mdata):
#dlog.info("md_work_dir", work_dir)
#dlog.info("run_tasks",run_tasks)
api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
Expand All @@ -1277,7 +1277,7 @@ def run_vasp_md(jdata, mdata):
forward_files,
backward_files)

elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
submission = make_submission(
mdata['fp_machine'],
mdata['fp_resources'],
Expand Down Expand Up @@ -1344,7 +1344,7 @@ def run_abacus_md(jdata, mdata):
#dlog.info("md_work_dir", work_dir)
#dlog.info("run_tasks",run_tasks)
api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
Expand All @@ -1357,7 +1357,7 @@ def run_abacus_md(jdata, mdata):
forward_files,
backward_files)

elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
submission = make_submission(
mdata['fp_machine'],
mdata['fp_resources'],
Expand Down
6 changes: 3 additions & 3 deletions dpgen/generator/lib/lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
import numpy as np
import subprocess as sp
import scipy.constants as pc
from distutils.version import LooseVersion
from packaging.version import Version

def _sample_sphere() :
while True:
Expand Down Expand Up @@ -33,7 +33,7 @@ def make_lammps_input(ensemble,
max_seed = 1000000,
nopbc = False,
deepmd_version = '0.1') :
if (ele_temp_f is not None or ele_temp_a is not None) and LooseVersion(deepmd_version) < LooseVersion('1'):
if (ele_temp_f is not None or ele_temp_a is not None) and Version(deepmd_version) < Version('1'):
raise RuntimeError('the electron temperature is only supported by deepmd-kit >= 1.0.0, please upgrade your deepmd-kit')
if ele_temp_f is not None and ele_temp_a is not None:
raise RuntimeError('the frame style ele_temp and atom style ele_temp should not be set at the same time')
Expand Down Expand Up @@ -68,7 +68,7 @@ def make_lammps_input(ensemble,
graph_list = ""
for ii in graphs :
graph_list += ii + " "
if LooseVersion(deepmd_version) < LooseVersion('1'):
if Version(deepmd_version) < Version('1'):
# 0.x
ret+= "pair_style deepmd %s ${THERMO_FREQ} model_devi.out\n" % graph_list
else:
Expand Down
12 changes: 6 additions & 6 deletions dpgen/generator/lib/run_calypso.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@
from ase.io.trajectory import Trajectory
from pathlib import Path
from itertools import combinations
from distutils.version import LooseVersion
from packaging.version import Version
from dpgen import dlog
from dpgen.generator.lib.utils import create_path
from dpgen.generator.lib.utils import make_iter_name
Expand Down Expand Up @@ -122,7 +122,7 @@ def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_

run_tasks = [os.path.basename(ii) for ii in run_tasks_]

if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher=make_dispatcher(mdata['model_devi_machine'],mdata['model_devi_resources'],'./', run_tasks, model_devi_group_size)
Expand All @@ -136,7 +136,7 @@ def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_
backward_files,
outlog = 'model_devi.log',
errlog = 'model_devi.log')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
os.chdir(cwd)
submission = make_submission(
mdata['model_devi_machine'],
Expand Down Expand Up @@ -169,7 +169,7 @@ def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_
# to traj
shutil.copyfile(os.path.join('task.%03d'%(jjj),'traj.traj'),os.path.join('traj','%s.traj'%str(jjj+1)),)

if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
os.rename('jr.json','jr_%s.json'%(str(ii)))

tlist = glob.glob('task.*')
Expand Down Expand Up @@ -232,7 +232,7 @@ def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_

run_tasks = [os.path.basename(ii) for ii in run_tasks_]

if LooseVersion(api_version) < LooseVersion('1.0'):
if Version(api_version) < Version('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
dispatcher=make_dispatcher(mdata['model_devi_machine'],mdata['model_devi_resources'],'./', run_tasks, model_devi_group_size)
Expand All @@ -246,7 +246,7 @@ def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_
backward_files,
outlog = 'model_devi.log',
errlog = 'model_devi.log')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
elif Version(api_version) >= Version('1.0'):
os.chdir(cwd)
submission = make_submission(
mdata['model_devi_machine'],
Expand Down
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