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May 7, 2024
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fix pre-commit errors #1540

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16 changes: 7 additions & 9 deletions dpgen/auto_test/ABACUS.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ def __init__(self, inter_parameter, path_to_poscar):
def make_potential_files(self, output_dir):
stru = os.path.abspath(os.path.join(output_dir, "STRU"))
if not os.path.isfile(stru):
raise FileNotFoundError("No file %s" % stru)
raise FileNotFoundError(f"No file {stru}")
stru_data = abacus_scf.get_abacus_STRU(stru)
atom_names = stru_data["atom_names"]
orb_files = stru_data["orb_files"]
Expand Down Expand Up @@ -58,7 +58,7 @@ def make_potential_files(self, output_dir):
)
if atomname not in self.potcars:
raise RuntimeError(
"please specify the pseudopotential file of '%s'" % atomname
f"please specify the pseudopotential file of '{atomname}'"
)
pp_orb_file.append([pp_files[iatom], self.potcars[atomname]])

Expand All @@ -70,7 +70,7 @@ def make_potential_files(self, output_dir):
)
if atomname not in self.orbfile:
raise RuntimeError(
"please specify the orbital file of '%s'" % atomname
f"please specify the orbital file of '{atomname}'"
)
pp_orb_file.append([orb_files[iatom], self.orbfile[atomname]])
elif self.orbfile:
Expand Down Expand Up @@ -105,7 +105,7 @@ def make_potential_files(self, output_dir):

src_file = os.path.join(pp_dir, file_param)
if not os.path.isfile(src_file):
raise RuntimeError("Can not find file %s" % src_file)
raise RuntimeError(f"Can not find file {src_file}")
tar_file = os.path.join("pp_orb", filename_in_stru)
if os.path.isfile(tar_file):
os.remove(tar_file)
Expand Down Expand Up @@ -138,8 +138,7 @@ def make_input_file(self, output_dir, task_type, task_param):
incar_prop = os.path.abspath(cal_setting["input_prop"])
incar = abacus_scf.get_abacus_input_parameters(incar_prop)
dlog.info(
"Detected 'input_prop' in 'relaxation', use %s as INPUT, and ignore 'cal_setting'"
% incar_prop
f"Detected 'input_prop' in 'relaxation', use {incar_prop} as INPUT, and ignore 'cal_setting'"
)

# revise INCAR based on the INCAR provided in the "interaction"
Expand Down Expand Up @@ -195,9 +194,8 @@ def make_input_file(self, output_dir, task_type, task_param):
dlog.info("'basis_type' is not defined, set to be 'pw'!")
self.modify_input(incar, "basis_type", "pw")
if "lcao" in incar["basis_type"].lower() and not self.if_define_orb_file:
mess = (
"The basis_type is %s, but not define orbital file!!!"
% incar["basis_type"]
mess = "The basis_type is {}, but not define orbital file!!!".format(
incar["basis_type"]
)
raise RuntimeError(mess)
if "deepks_model" in incar:
Expand Down
4 changes: 2 additions & 2 deletions dpgen/auto_test/EOS.py
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Original file line number Diff line number Diff line change
Expand Up @@ -81,7 +81,7 @@ def __init__(self, parameter, inter_param=None):
def make_confs(self, path_to_work, path_to_equi, refine=False):
path_to_work = os.path.abspath(path_to_work)
if os.path.exists(path_to_work):
dlog.warning("%s already exists" % path_to_work)
dlog.warning(f"{path_to_work} already exists")
else:
os.makedirs(path_to_work)
path_to_equi = os.path.abspath(path_to_equi)
Expand Down Expand Up @@ -177,7 +177,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):

if not os.path.isfile(equi_contcar):
raise RuntimeError(
"Can not find %s, please do relaxation first" % equi_contcar
f"Can not find {equi_contcar}, please do relaxation first"
)

if self.inter_param["type"] == "abacus":
Expand Down
10 changes: 5 additions & 5 deletions dpgen/auto_test/Elastic.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def __init__(self, parameter, inter_param=None):
def make_confs(self, path_to_work, path_to_equi, refine=False):
path_to_work = os.path.abspath(path_to_work)
if os.path.exists(path_to_work):
dlog.warning("%s already exists" % path_to_work)
dlog.warning(f"{path_to_work} already exists")
else:
os.makedirs(path_to_work)
path_to_equi = os.path.abspath(path_to_equi)
Expand Down Expand Up @@ -288,10 +288,10 @@ def _compute_lower(self, output_file, all_tasks, all_res):
res_data["GV"] = GV
res_data["EV"] = EV
res_data["uV"] = uV
ptr_data += "# Bulk Modulus BV = %.2f GPa\n" % BV
ptr_data += "# Shear Modulus GV = %.2f GPa\n" % GV
ptr_data += "# Youngs Modulus EV = %.2f GPa\n" % EV
ptr_data += "# Poission Ratio uV = %.2f\n " % uV
ptr_data += f"# Bulk Modulus BV = {BV:.2f} GPa\n"
ptr_data += f"# Shear Modulus GV = {GV:.2f} GPa\n"
ptr_data += f"# Youngs Modulus EV = {EV:.2f} GPa\n"
ptr_data += f"# Poission Ratio uV = {uV:.2f}\n "

dumpfn(res_data, output_file, indent=4)

Expand Down
2 changes: 1 addition & 1 deletion dpgen/auto_test/Gamma.py
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Original file line number Diff line number Diff line change
Expand Up @@ -96,7 +96,7 @@ def __init__(self, parameter, inter_param=None):
def make_confs(self, path_to_work, path_to_equi, refine=False):
path_to_work = os.path.abspath(path_to_work)
if os.path.exists(path_to_work):
dlog.warning("%s already exists" % path_to_work)
dlog.warning(f"{path_to_work} already exists")
else:
os.makedirs(path_to_work)
path_to_equi = os.path.abspath(path_to_equi)
Expand Down
60 changes: 28 additions & 32 deletions dpgen/auto_test/Interstitial.py
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Original file line number Diff line number Diff line change
Expand Up @@ -269,9 +269,9 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f" % float(latt_param / 4 / super_latt_param)
f"{float(latt_param / 4 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " 0.000000 "
+ self.insert_ele[0]
)
Expand All @@ -291,9 +291,9 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f" % float(latt_param / 2 / super_latt_param)
f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " 0.000000 "
+ self.insert_ele[0]
)
Expand All @@ -313,11 +313,11 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f" % float(latt_param / 4 / super_latt_param)
f"{float(latt_param / 4 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 4 / super_latt_param)
+ f"{float(latt_param / 4 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 4 / super_latt_param)
+ f"{float(latt_param / 4 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
Expand Down Expand Up @@ -354,20 +354,20 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f" % float(latt_param / 3 / super_latt_param)
f"{float(latt_param / 3 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 3 / super_latt_param)
+ f"{float(latt_param / 3 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 3 / super_latt_param)
+ f"{float(latt_param / 3 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
pos_line[replace_label] = (
"%.6f" % float(latt_param / 3 * 2 / super_latt_param)
f"{float(latt_param / 3 * 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 3 * 2 / super_latt_param)
+ f"{float(latt_param / 3 * 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 3 * 2 / super_latt_param)
+ f"{float(latt_param / 3 * 2 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
Expand All @@ -388,24 +388,20 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f"
% float((latt_param + 2.1 / 2**0.5) / 2 / super_latt_param)
f"{float((latt_param + 2.1 / 2**0.5) / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f"
% float((latt_param - 2.1 / 2**0.5) / 2 / super_latt_param)
+ f"{float((latt_param - 2.1 / 2**0.5) / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
pos_line[replace_label] = (
"%.6f"
% float((latt_param - 2.1 / 2**0.5) / 2 / super_latt_param)
f"{float((latt_param - 2.1 / 2**0.5) / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f"
% float((latt_param + 2.1 / 2**0.5) / 2 / super_latt_param)
+ f"{float((latt_param + 2.1 / 2**0.5) / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
Expand All @@ -426,20 +422,20 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
print(self.insert_ele[0], file=fout)
dumpfn(self.supercell, "supercell.json")
pos_line[chl] = (
"%.6f" % float(latt_param / 2 / super_latt_param)
f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float((latt_param - 2.1) / 2 / super_latt_param)
+ f"{float((latt_param - 2.1) / 2 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
pos_line[replace_label] = (
"%.6f" % float(latt_param / 2 / super_latt_param)
f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float(latt_param / 2 / super_latt_param)
+ f"{float(latt_param / 2 / super_latt_param):.6f}"
+ " "
+ "%.6f" % float((latt_param + 2.1) / 2 / super_latt_param)
+ f"{float((latt_param + 2.1) / 2 / super_latt_param):.6f}"
+ " "
+ self.insert_ele[0]
)
Expand Down Expand Up @@ -483,9 +479,9 @@ def post_process(self, task_list):
conf_line[-2] = (
"%6.d" % int(insert_line.split()[0])
+ "%7.d" % type_num
+ "%16.10f" % float(insert_line.split()[2])
+ "%16.10f" % float(insert_line.split()[3])
+ "%16.10f" % float(insert_line.split()[4])
+ f"{float(insert_line.split()[2]):16.10f}"
+ f"{float(insert_line.split()[3]):16.10f}"
+ f"{float(insert_line.split()[4]):16.10f}"
)
with open(conf, "w+") as fout:
for jj in conf_line:
Expand Down
2 changes: 1 addition & 1 deletion dpgen/auto_test/Surface.py
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Original file line number Diff line number Diff line change
Expand Up @@ -87,7 +87,7 @@ def __init__(self, parameter, inter_param=None):
def make_confs(self, path_to_work, path_to_equi, refine=False):
path_to_work = os.path.abspath(path_to_work)
if os.path.exists(path_to_work):
dlog.warning("%s already exists" % path_to_work)
dlog.warning(f"{path_to_work} already exists")
else:
os.makedirs(path_to_work)
path_to_equi = os.path.abspath(path_to_equi)
Expand Down
2 changes: 1 addition & 1 deletion dpgen/auto_test/Vacancy.py
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Expand Up @@ -79,7 +79,7 @@ def __init__(self, parameter, inter_param=None):
def make_confs(self, path_to_work, path_to_equi, refine=False):
path_to_work = os.path.abspath(path_to_work)
if os.path.exists(path_to_work):
dlog.warning("%s already exists" % path_to_work)
dlog.warning(f"{path_to_work} already exists")
else:
os.makedirs(path_to_work)
path_to_equi = os.path.abspath(path_to_equi)
Expand Down
16 changes: 8 additions & 8 deletions dpgen/auto_test/common_equi.py
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Expand Up @@ -27,7 +27,7 @@ def make_equi(confs, inter_param, relax_param):
else:
ele_list = [key for key in inter_param["potcars"].keys()]
# ele_list = inter_param['type_map']
dlog.debug("ele_list %s" % ":".join(ele_list))
dlog.debug("ele_list {}".format(":".join(ele_list)))
conf_dirs = []
for conf in confs:
conf_dirs.extend(glob.glob(conf))
Expand All @@ -45,8 +45,8 @@ def make_equi(confs, inter_param, relax_param):
for ii in conf_dirs:
os.chdir(ii)
crys_type = ii.split("/")[-1]
dlog.debug("crys_type: %s" % crys_type)
dlog.debug("pwd: %s" % os.getcwd())
dlog.debug(f"crys_type: {crys_type}")
dlog.debug(f"pwd: {os.getcwd()}")
if crys_type == "std-fcc":
if not os.path.exists("POSCAR"):
crys.fcc1(ele_list[element_label]).to("POSCAR", "POSCAR")
Expand Down Expand Up @@ -77,7 +77,7 @@ def make_equi(confs, inter_param, relax_param):
# ...
for ii in conf_dirs:
crys_type = ii.split("/")[-1]
dlog.debug("crys_type: %s" % crys_type)
dlog.debug(f"crys_type: {crys_type}")

if "mp-" in crys_type and not os.path.exists(os.path.join(ii, "POSCAR")):
get_structure(crys_type).to("POSCAR", os.path.join(ii, "POSCAR"))
Expand Down Expand Up @@ -130,7 +130,7 @@ def make_equi(confs, inter_param, relax_param):

for ii in task_dirs:
poscar = os.path.join(ii, "POSCAR")
dlog.debug("task_dir %s" % ii)
dlog.debug(f"task_dir {ii}")
inter = make_calculator(inter_param, poscar)
inter.make_potential_files(ii)
inter.make_input_file(ii, "relaxation", relax_param)
Expand Down Expand Up @@ -162,7 +162,7 @@ def run_equi(confs, inter_param, mdata):
elif inter_type in lammps_task_type:
mdata = convert_mdata(mdata, ["model_devi"])
else:
raise RuntimeError("unknown task %s, something wrong" % inter_type)
raise RuntimeError(f"unknown task {inter_type}, something wrong")

# dispatch the tasks
# POSCAR here is useless
Expand All @@ -173,12 +173,12 @@ def run_equi(confs, inter_param, mdata):
# backward_files += logs
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
work_path = os.getcwd()
print("%s --> Runing... " % (work_path))
print(f"{work_path} --> Runing... ")

api_version = mdata.get("api_version", "1.0")
if Version(api_version) < Version("1.0"):
raise RuntimeError(
"API version %s has been removed. Please upgrade to 1.0." % api_version
f"API version {api_version} has been removed. Please upgrade to 1.0."
)
elif Version(api_version) >= Version("1.0"):
submission = make_submission(
Expand Down
4 changes: 2 additions & 2 deletions dpgen/auto_test/common_prop.py
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Original file line number Diff line number Diff line change
Expand Up @@ -155,7 +155,7 @@ def run_property(confs, inter_param, property_list, mdata):
elif inter_type in lammps_task_type:
mdata = convert_mdata(mdata, ["model_devi"])
else:
raise RuntimeError("unknown task %s, something wrong" % inter_type)
raise RuntimeError(f"unknown task {inter_type}, something wrong")

work_path = path_to_work
all_task = tmp_task_list
Expand Down Expand Up @@ -199,7 +199,7 @@ def worker(
api_version = mdata.get("api_version", "1.0")
if Version(api_version) < Version("1.0"):
raise RuntimeError(
"API version %s has been removed. Please upgrade to 1.0." % api_version
f"API version {api_version} has been removed. Please upgrade to 1.0."
)
elif Version(api_version) >= Version("1.0"):
submission = make_submission(
Expand Down
2 changes: 1 addition & 1 deletion dpgen/auto_test/gen_confs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -134,7 +134,7 @@ def _main():
)
args = parser.parse_args()

print("generate %s" % (args.elements))
print(f"generate {args.elements}")
if len(args.elements) == 1:
gen_element(args.elements[0], args.key)
# gen_element_std(args.elements[0])
Expand Down
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