From b94798a5d283b351533091d82c3a01cd131534fb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 Jan 2025 22:19:34 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpti/__init__.py | 4 ++-- dpti/dags/dp_ti_gdi.py | 6 +++--- dpti/hti.py | 16 ++++++++-------- dpti/hti_liq.py | 10 +++++----- dpti/mti.py | 18 +++++++++--------- dpti/ti.py | 2 +- workflow/DpFreeEnergy-aiida.py | 12 ++++++------ workflow/DpFreeEnergy.py | 12 ++++++------ workflow/DpFreeEnergyWater.py | 12 ++++++------ 9 files changed, 46 insertions(+), 46 deletions(-) diff --git a/dpti/__init__.py b/dpti/__init__.py index b1e3ee6f..0b03cf4b 100755 --- a/dpti/__init__.py +++ b/dpti/__init__.py @@ -6,10 +6,10 @@ "equi", "gdi", "hti", - "hti_liq", "hti_ice", + "hti_liq", "hti_water", + "lib", "ti", "ti_water", - "lib", ] diff --git a/dpti/dags/dp_ti_gdi.py b/dpti/dags/dp_ti_gdi.py index e5714b9c..fb90aeb6 100644 --- a/dpti/dags/dp_ti_gdi.py +++ b/dpti/dags/dp_ti_gdi.py @@ -2,7 +2,7 @@ import os import time from datetime import datetime, timedelta -from typing import ClassVar, Dict +from typing import ClassVar from airflow import DAG from airflow.api.client.local_client import Client @@ -30,12 +30,12 @@ class GDIDAGFactory: - default_args: ClassVar[Dict[str, object]] = { + default_args: ClassVar[dict[str, object]] = { "owner": "airflow", "start_date": datetime(2018, 1, 1), } - dagargs: ClassVar[Dict[str, object]] = { + dagargs: ClassVar[dict[str, object]] = { "default_args": default_args, "schedule_interval": None, } diff --git a/dpti/hti.py b/dpti/hti.py index 419cd6fa..3403784e 100755 --- a/dpti/hti.py +++ b/dpti/hti.py @@ -86,7 +86,7 @@ def _ff_deep_on(lamb, model, sparam, if_meam=False, meam_model=None, append=None # ret += 'pair_coeff * * meam /home/fengbo/4_Sn/meam_files/library_18Metal.meam Sn /home/fengbo/4_Sn/meam_files/Sn_18Metal.meam Sn \n' if if_meam: ret += f"pair_style hybrid/overlay meam lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" - ret += f'pair_coeff * * meam {meam_model["library"]} {meam_model["element"]} {meam_model["potential"]} {meam_model["element"]}\n' + ret += f"pair_coeff * * meam {meam_model['library']} {meam_model['element']} {meam_model['potential']} {meam_model['element']}\n" else: if append: ret += f"pair_style hybrid/overlay deepmd {model:s} {append:s} lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" @@ -175,7 +175,7 @@ def _ff_lj_off(lamb, model, sparam, if_meam=False, meam_model=None, append=None) # ret += 'pair_coeff * * meam /home/fengbo/4_Sn/meam_files/library_18Metal.meam Sn /home/fengbo/4_Sn/meam_files/Sn_18Metal.meam Sn\n' if if_meam: ret += f"pair_style hybrid/overlay meam lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" - ret += f'pair_coeff * * meam {meam_model["library"]} {meam_model["element"]} {meam_model["potential"]} {meam_model["element"]}\n' + ret += f"pair_coeff * * meam {meam_model['library']} {meam_model['element']} {meam_model['potential']} {meam_model['element']}\n" # ret += f'pair_coeff * * meam {meam_model[0]} {meam_model[2]} {meam_model[1]} {meam_model[2]}\n' else: if append: @@ -709,9 +709,9 @@ def _make_tasks( "sigma_" + str(t[0]) + "_" + str(t[1]) for t in sigma_key_index ] for sigma_key_name in sigma_key_name_list: - assert sparam.get( - sigma_key_name, None - ), f"there must be key-value for {sigma_key_name} in soft_param" + assert sparam.get(sigma_key_name, None), ( + f"there must be key-value for {sigma_key_name} in soft_param" + ) if crystal == "frenkel": m_spring_k = [] @@ -1412,9 +1412,9 @@ def hti_phase_trans_analyze(job, jdata=None): def run_task(task_dir, machine_file, task_name, no_dp=False): if task_name == "00" or task_name == "01" or task_name == "02": job_work_dir_ = glob.glob(os.path.join(task_dir, task_name + "*")) - assert ( - len(job_work_dir_) == 1 - ), f"The task_name you entered is {task_name}. It indicates that you want to run tasks for step {task_name} of the two-step or three-step HTI. Please make sure that there is one and only one {task_name}.* directory in the hti task directory." + assert len(job_work_dir_) == 1, ( + f"The task_name you entered is {task_name}. It indicates that you want to run tasks for step {task_name} of the two-step or three-step HTI. Please make sure that there is one and only one {task_name}.* directory in the hti task directory." + ) job_work_dir = job_work_dir_[0] elif task_name == "one-step": job_work_dir = task_dir diff --git a/dpti/hti_liq.py b/dpti/hti_liq.py index 8bfe4889..c788d976 100755 --- a/dpti/hti_liq.py +++ b/dpti/hti_liq.py @@ -70,7 +70,7 @@ def _ff_deep_on(lamb, sparam, model, if_meam=False, meam_model=None): ret += "variable ONE equal 1\n" if if_meam: ret += f"pair_style hybrid/overlay meam lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" - ret += f'pair_coeff * * meam {meam_model["library"]} {meam_model["element"]} {meam_model["potential"]} {meam_model["element"]}\n' + ret += f"pair_coeff * * meam {meam_model['library']} {meam_model['element']} {meam_model['potential']} {meam_model['element']}\n" # ret += f'pair_coeff * * meam {meam_model[0]} {meam_model[2]} {meam_model[1]} {meam_model[2]}\n' else: ret += f"pair_style hybrid/overlay deepmd {model} lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" @@ -114,7 +114,7 @@ def _ff_soft_off(lamb, sparam, model, if_meam=False, meam_model=None): ret += "variable INV_EPSILON equal -${EPSILON}\n" if if_meam: ret += f"pair_style hybrid/overlay meam lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" - ret += f'pair_coeff * * meam {meam_model["library"]} {meam_model["element"]} {meam_model["potential"]} {meam_model["element"]}\n' + ret += f"pair_coeff * * meam {meam_model['library']} {meam_model['element']} {meam_model['potential']} {meam_model['element']}\n" # ret += f'pair_coeff * * meam {meam_model[0]} {meam_model[2]} {meam_model[1} {meam_model[2]} \n' else: ret += f"pair_style hybrid/overlay deepmd {model} lj/cut/soft {nn:f} {alpha_lj:f} {rcut:f}\n" @@ -274,9 +274,9 @@ def _make_tasks(iter_name, jdata, step, if_meam=False, meam_model=None): "sigma_" + str(t[0]) + "_" + str(t[1]) for t in sigma_key_index ] for sigma_key_name in sigma_key_name_list: - assert sparam.get( - sigma_key_name, None - ), f"there must be key-value for {sigma_key_name} in soft_param" + assert sparam.get(sigma_key_name, None), ( + f"there must be key-value for {sigma_key_name} in soft_param" + ) job_abs_dir = create_path(iter_name) diff --git a/dpti/mti.py b/dpti/mti.py index 7570a2b4..48a61a51 100644 --- a/dpti/mti.py +++ b/dpti/mti.py @@ -165,9 +165,9 @@ def make_tasks(iter_name, jdata): raise RuntimeError("invalid ens") job_type = jdata["job_type"] - assert ( - job_type == "nbead_convergence" or job_type == "mass_ti" - ), "Unknow job_type. Only nbead_convergence and mass_ti are supported." + assert job_type == "nbead_convergence" or job_type == "mass_ti", ( + "Unknow job_type. Only nbead_convergence and mass_ti are supported." + ) mass_scale_y_seq = get_first_matched_key_from_dict(jdata, ["mass_scale_y"]) mass_scale_y_list = parse_seq(mass_scale_y_seq) mass_scales = (1.0 / np.array(mass_scale_y_list)) ** 2 @@ -176,13 +176,13 @@ def make_tasks(iter_name, jdata): nnode_seq = jdata.get("nnode", None) if nnode_seq is not None: nnode_list = parse_seq(nnode_seq) - assert ( - len(nbead_list) == len(nnode_list) - ), "Lists nbead and nnode should have same length. Please specify one nnode for each nbead." + assert len(nbead_list) == len(nnode_list), ( + "Lists nbead and nnode should have same length. Please specify one nnode for each nbead." + ) if job_type == "mass_ti": - assert ( - len(mass_scale_y_list) == len(nbead_list) - ), "For mass TI tasks, you must provide one value of nbead for each value of mass_scale_y." + assert len(mass_scale_y_list) == len(nbead_list), ( + "For mass TI tasks, you must provide one value of nbead for each value of mass_scale_y." + ) job_abs_dir = create_path(iter_name) ti_settings["equi_conf"] = relative_link_file(equi_conf, job_abs_dir) diff --git a/dpti/ti.py b/dpti/ti.py index c130475f..42f5e649 100755 --- a/dpti/ti.py +++ b/dpti/ti.py @@ -93,7 +93,7 @@ def _gen_lammps_input( # ret += 'pair_coeff * * /home/fengbo/4_Sn/meam_files/library_18Metal.meam Sn /home/fengbo/4_Sn/meam_files/Sn_18Metal.meam Sn\n' if if_meam: ret += "pair_style meam\n" - ret += f'pair_coeff * * {meam_model["library"]} {meam_model["element"]} {meam_model["potential"]} {meam_model["element"]}\n' + ret += f"pair_coeff * * {meam_model['library']} {meam_model['element']} {meam_model['potential']} {meam_model['element']}\n" else: if append: ret += f"pair_style deepmd {model:s} {append:s}\n" diff --git a/workflow/DpFreeEnergy-aiida.py b/workflow/DpFreeEnergy-aiida.py index 83483fc3..1f42eace 100644 --- a/workflow/DpFreeEnergy-aiida.py +++ b/workflow/DpFreeEnergy-aiida.py @@ -48,18 +48,18 @@ def all_start_check(dag_run): ) dag_work_dir = os.path.join(work_base_abs_dir, dag_work_dirname) - assert ( - os.path.isdir(work_base_dir) is True - ), f"work_base_dir {work_base_dir} must exist " + assert os.path.isdir(work_base_dir) is True, ( + f"work_base_dir {work_base_dir} must exist " + ) if os.path.isdir(dag_work_dir) is False: os.mkdir(dag_work_dir) else: pass conf_lmp_abs_path = os.path.join(work_base_abs_dir, conf_lmp) - assert ( - os.path.isfile(conf_lmp_abs_path) is True - ), f"structure file {conf_lmp_abs_path} must exist" + assert os.path.isfile(conf_lmp_abs_path) is True, ( + f"structure file {conf_lmp_abs_path} must exist" + ) assert str(ti_path) in ["t", "p"], 'value for "path" must be "t" or "p" ' start_info = { "work_base_dir": work_base_dir, diff --git a/workflow/DpFreeEnergy.py b/workflow/DpFreeEnergy.py index 610ae958..84ed5640 100644 --- a/workflow/DpFreeEnergy.py +++ b/workflow/DpFreeEnergy.py @@ -33,18 +33,18 @@ def all_start_check(): ) dag_work_dir = os.path.join(work_base_abs_dir, dag_work_dirname) - assert ( - os.path.isdir(work_base_dir) is True - ), f"work_base_dir {work_base_dir} must exist " + assert os.path.isdir(work_base_dir) is True, ( + f"work_base_dir {work_base_dir} must exist " + ) if os.path.isdir(dag_work_dir) is False: os.mkdir(dag_work_dir) else: pass conf_lmp_abs_path = os.path.join(work_base_abs_dir, conf_lmp) - assert ( - os.path.isfile(conf_lmp_abs_path) is True - ), f"structure file {conf_lmp_abs_path} must exist" + assert os.path.isfile(conf_lmp_abs_path) is True, ( + f"structure file {conf_lmp_abs_path} must exist" + ) assert str(ti_path) in ["t", "p"], 'value for "path" must be "t" or "p" ' start_info = { diff --git a/workflow/DpFreeEnergyWater.py b/workflow/DpFreeEnergyWater.py index b3f58598..1ec499a4 100644 --- a/workflow/DpFreeEnergyWater.py +++ b/workflow/DpFreeEnergyWater.py @@ -57,18 +57,18 @@ def all_start_check(): ) dag_work_dir = os.path.join(work_base_abs_dir, dag_work_dirname) - assert ( - os.path.isdir(work_base_dir) is True - ), f"work_base_dir {work_base_dir} must exist " + assert os.path.isdir(work_base_dir) is True, ( + f"work_base_dir {work_base_dir} must exist " + ) if os.path.isdir(dag_work_dir) is False: os.mkdir(dag_work_dir) else: pass conf_lmp_abs_path = os.path.join(work_base_abs_dir, conf_lmp) - assert ( - os.path.isfile(conf_lmp_abs_path) is True - ), f"structure file {conf_lmp_abs_path} must exist" + assert os.path.isfile(conf_lmp_abs_path) is True, ( + f"structure file {conf_lmp_abs_path} must exist" + ) assert str(ti_path) in ["t", "p"], 'value for "path" must be "t" or "p" ' start_info = {