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move to ruff formatter #1375

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Nov 1, 2023
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move to ruff formatter #1375

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f2aeb3b
move to ruff formatter
njzjz Oct 31, 2023
e01f227
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 31, 2023
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5 changes: 1 addition & 4 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,15 +27,12 @@ repos:
exclude: "^examples/CH4-lebesgue/.*$"

# Python
- repo: https://github.com/psf/black
rev: 23.10.1
hooks:
- id: black-jupyter
- repo: https://github.com/astral-sh/ruff-pre-commit
rev: v0.1.3
hooks:
- id: ruff
args: ["--fix"]
- id: ruff-format
# numpydoc
- repo: https://github.com/Carreau/velin
rev: 0.0.12
Expand Down
8 changes: 4 additions & 4 deletions dpgen/auto_test/lib/lammps.py
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Expand Up @@ -189,7 +189,9 @@ def make_lammps_eval(conf, type_map, interaction, param):
ret += (
"thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype\n"
)
ret += "dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz\n" # 06/09 give dump.relax
ret += (
"dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz\n"
) # 06/09 give dump.relax
ret += "run 0\n"
ret += "variable N equal count(all)\n"
ret += "variable V equal vol\n"
Expand Down Expand Up @@ -352,9 +354,7 @@ def make_lammps_press_relax(
ret += "variable bp equal %f\n" % bp
ret += "variable xx equal %f\n" % scale2equi
ret += "variable yeta equal 1.5*(${bp}-1)\n"
ret += (
"variable Px0 equal 3*${B0}*(1-${xx})/${xx}^2*exp(${yeta}*(1-${xx}))\n"
)
ret += "variable Px0 equal 3*${B0}*(1-${xx})/${xx}^2*exp(${yeta}*(1-${xx}))\n"
ret += "variable Px equal ${Px0}*${GPa2bar}\n"
ret += "units metal\n"
ret += "dimension 3\n"
Expand Down
51 changes: 30 additions & 21 deletions dpgen/generator/lib/abacus_scf.py
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Expand Up @@ -45,10 +45,13 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
fp_params["kspacing"] = [
float(i) for i in fp_params["kspacing"].split()
]
assert len(fp_params["kspacing"]) in [
1,
3,
], "'kspacing' only accept a float, or a list of one or three float, or a string of one or three float"
assert (
len(fp_params["kspacing"])
in [
1,
3,
]
), "'kspacing' only accept a float, or a list of one or three float, or a string of one or three float"
ret += "kspacing "
for ikspacing in fp_params["kspacing"]:
assert ikspacing >= 0, "'kspacing' should be non-negative."
Expand Down Expand Up @@ -116,25 +119,31 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
), "'nspin' can anly take 1, 2 or 4"
ret += "nspin %d\n" % fp_params["nspin"]
elif key == "ks_solver":
assert fp_params["ks_solver"] in [
"cg",
"dav",
"lapack",
"genelpa",
"hpseps",
"scalapack_gvx",
], "'ks_sover' should in 'cgx', 'dav', 'lapack', 'genelpa', 'hpseps', 'scalapack_gvx'."
assert (
fp_params["ks_solver"]
in [
"cg",
"dav",
"lapack",
"genelpa",
"hpseps",
"scalapack_gvx",
]
), "'ks_sover' should in 'cgx', 'dav', 'lapack', 'genelpa', 'hpseps', 'scalapack_gvx'."
ret += "ks_solver %s\n" % fp_params["ks_solver"]
elif key == "smearing_method":
assert fp_params["smearing_method"] in [
"gauss",
"gaussian",
"fd",
"fixed",
"mp",
"mp2",
"mv",
], "'smearing_method' should in 'gauss', 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. "
assert (
fp_params["smearing_method"]
in [
"gauss",
"gaussian",
"fd",
"fixed",
"mp",
"mp2",
"mv",
]
), "'smearing_method' should in 'gauss', 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. "
ret += "smearing_method %s\n" % fp_params["smearing_method"]
elif key == "smearing_sigma":
fp_params["smearing_sigma"] = float(fp_params["smearing_sigma"])
Expand Down
6 changes: 3 additions & 3 deletions dpgen/generator/lib/calypso_run_opt.py
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Expand Up @@ -94,9 +94,9 @@ def read_stress_fmax():
try:
f = open("input.dat")
except Exception:
assert os.path.exists(
"../input.dat"
), " now we are in %s, do not find ../input.dat" % (os.getcwd())
assert os.path.exists("../input.dat"), (
" now we are in %s, do not find ../input.dat" % (os.getcwd())
)
f = open("../input.dat")
lines = f.readlines()
f.close()
Expand Down
45 changes: 24 additions & 21 deletions dpgen/generator/run.py
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Expand Up @@ -493,24 +493,26 @@ def make_train(iter_index, jdata, mdata):
):
jinput["training"]["stop_batch"] = training_reuse_stop_batch
if Version("1") <= Version(mdata["deepmd_version"]) < Version("2"):
jinput["training"][
"auto_prob_style"
] = "prob_sys_size; 0:%d:%f; %d:%d:%f" % (
old_range,
training_reuse_old_ratio,
old_range,
len(init_data_sys),
1.0 - training_reuse_old_ratio,
jinput["training"]["auto_prob_style"] = (
"prob_sys_size; 0:%d:%f; %d:%d:%f"
% (
old_range,
training_reuse_old_ratio,
old_range,
len(init_data_sys),
1.0 - training_reuse_old_ratio,
)
)
elif Version("2") <= Version(mdata["deepmd_version"]) < Version("3"):
jinput["training"]["training_data"][
"auto_prob"
] = "prob_sys_size; 0:%d:%f; %d:%d:%f" % (
old_range,
training_reuse_old_ratio,
old_range,
len(init_data_sys),
1.0 - training_reuse_old_ratio,
jinput["training"]["training_data"]["auto_prob"] = (
"prob_sys_size; 0:%d:%f; %d:%d:%f"
% (
old_range,
training_reuse_old_ratio,
old_range,
len(init_data_sys),
1.0 - training_reuse_old_ratio,
)
)
else:
raise RuntimeError(
Expand Down Expand Up @@ -1003,11 +1005,12 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version=
trj_freq,
)
else:
lmp_lines[
idx
] = "pair_style deepmd %s out_freq %d out_file model_devi.out\n" % (
graph_list,
trj_freq,
lmp_lines[idx] = (
"pair_style deepmd %s out_freq %d out_file model_devi.out\n"
% (
graph_list,
trj_freq,
)
)
return lmp_lines

Expand Down
4 changes: 1 addition & 3 deletions dpgen/tools/auto_gen_param.py
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Expand Up @@ -149,9 +149,7 @@ def get_system_list(
map_list=map_list, data_list=data_list
)
else:
origin_one, new_map_iterator = tee(
map_iterator
) # pylint: disable=unused-variable
origin_one, new_map_iterator = tee(map_iterator) # pylint: disable=unused-variable
# tee means copy;new_map_generator will become a copy of map_iterator
system = System(system_prefix)
for idx2 in range(sub_iteration_num):
Expand Down
12 changes: 3 additions & 9 deletions dpgen/tools/stat_iter.py
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Expand Up @@ -26,14 +26,10 @@ def stat_iter(target_folder, param_file="param.json", verbose=True, mute=False):
num, relative_path_doc = line.strip().split(" ")
path_doc = os.path.abspath(relative_path_doc)
num = int(num)
prefix, iter_dirname, stage, out_filename = path_doc.rsplit(
"/", 3
) # pylint: disable=unused-variable
prefix, iter_dirname, stage, out_filename = path_doc.rsplit("/", 3) # pylint: disable=unused-variable
pk_id, out_filename = path_doc.rsplit("/", 1)
iter = int(iter_dirname.split(".")[-1]) # pylint: disable=unused-variable
out_id = int(
out_filename.strip().split(".")[-2]
) # pylint: disable=unused-variable
out_id = int(out_filename.strip().split(".")[-2]) # pylint: disable=unused-variable
out_type = out_filename.strip().split(".")[0]
iter_dict[pk_id][out_type] += num
# for ii in
Expand All @@ -52,9 +48,7 @@ def stat_iter(target_folder, param_file="param.json", verbose=True, mute=False):
if line:
# [/home/felix/workplace/SiC/iter.000002/02.fp/task.018.000040/OUTCAR]
path_doc = os.path.abspath(line)
pk_id, task_dirname, OUTCAR_filename = path_doc.rsplit(
"/", 2
) # pylint: disable=unused-variable
pk_id, task_dirname, OUTCAR_filename = path_doc.rsplit("/", 2) # pylint: disable=unused-variable
try:
_sys = dpdata.LabeledSystem(path_doc, type_map=jdata["type_map"])
except Exception:
Expand Down
8 changes: 2 additions & 6 deletions dpgen/tools/stat_time.py
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Expand Up @@ -51,9 +51,7 @@ def stat_time(target_folder, param_file="param.json", verbose=True, mute=False):
# log example :
# .//iter.000000/00.train//003/train.log:# DEEPMD: wall time: 7960.265 s
# print(log.split(':'))
file_path, text1, text2, wall_time = log.split(
":"
) # pylint: disable=unused-variable
file_path, text1, text2, wall_time = log.split(":") # pylint: disable=unused-variable
abs_file_path = os.path.abspath(file_path)
# stage=='00.train'

Expand Down Expand Up @@ -122,9 +120,7 @@ def stat_time(target_folder, param_file="param.json", verbose=True, mute=False):
# log example:
# .//iter.000002/01.model_devi//task.018.000075/log.lammps:Total wall time: 0:00:39
# print(log)
file_path, text1, hour, min, sec = log.split(
":"
) # pylint: disable=unused-variable
file_path, text1, hour, min, sec = log.split(":") # pylint: disable=unused-variable
abs_file_path = os.path.abspath(file_path)
wall_time_sec = 3600 * int(hour) + 60 * int(min) + 1 * int(sec)
total_core_sec += wall_time_sec * paral_cores
Expand Down
4 changes: 3 additions & 1 deletion pyproject.toml
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Expand Up @@ -80,7 +80,6 @@ write_to = "dpgen/_version.py"
profile = "black"

[tool.ruff]
target-version = "py39"
select = [
"I", # isort
"E", # errors
Expand Down Expand Up @@ -109,3 +108,6 @@ ignore = [
"D404", # TODO: first word of the docstring should not be This
]
ignore-init-module-imports = true

[tool.ruff.pydocstyle]
convention = "numpy"