diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index bf3c4c212..73bacc364 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -46,7 +46,7 @@ def data_args() -> List[Argument]: Argument("init_data_sys", list, optional=False, doc=doc_init_data_sys), Argument("sys_format", str, optional=True, default='vasp/poscar', doc=doc_sys_format), - Argument("init_batch_size", str, optional=True, + Argument("init_batch_size", [list, str], optional=True, doc=doc_init_batch_size), Argument("sys_configs_prefix", str, optional=True, doc=doc_sys_configs_prefix), @@ -105,7 +105,7 @@ def model_devi_jobs_args() -> List[Argument]: # this may be not correct doc_sys_idx = 'Systems to be selected as the initial structure of MD and be explored. The index corresponds exactly to the sys_configs.' doc_temps = 'Temperature (K) in MD.' - doc_press = 'Pressure (Bar) in MD.' + doc_press = 'Pressure (Bar) in MD. Required when ensemble is npt.' doc_trj_freq = 'Frequecy of trajectory saved in MD.' doc_nsteps = 'Running steps of MD.' doc_ensemble = 'Determining which ensemble used in MD, options include “npt” and “nvt”.' @@ -120,7 +120,7 @@ def model_devi_jobs_args() -> List[Argument]: args = [ Argument("sys_idx", list, optional=False, doc=doc_sys_idx), Argument("temps", list, optional=False, doc=doc_temps), - Argument("press", list, optional=False, doc=doc_press), + Argument("press", list, optional=True, doc=doc_press), Argument("trj_freq", int, optional=False, doc=doc_trj_freq), Argument("nsteps", int, optional=False, doc=doc_nsteps), Argument("ensemble", str, optional=False, doc=doc_ensemble), @@ -285,9 +285,9 @@ def fp_style_gaussian_args() -> List[Argument]: Argument("multiplicity", [int, str], optional=True, default="auto", doc=doc_multiplicity), Argument("nproc", int, optional=False, doc=doc_nproc), - Argument("charge", int, optional=True, default=0, doc=doc_nproc), + Argument("charge", int, optional=True, default=0, doc=doc_charge), Argument("fragment_guesses", bool, optional=True, default=False, doc=doc_fragment_guesses), - Argument("basis_set", str, optional=True, doc=doc_fragment_guesses), + Argument("basis_set", str, optional=True, doc=doc_basis_set), Argument("keywords_high_multiplicity", str, optional=True, doc=doc_keywords_high_multiplicity), ] @@ -321,12 +321,14 @@ def fp_style_siesta_args() -> List[Argument]: doc_kspacing = 'Sample factor in Brillouin zones.' doc_mixingweight = 'Proportion a of output Density Matrix to be used for the input Density Matrix of next SCF cycle (linear mixing).' doc_NumberPulay = 'Controls the Pulay convergence accelerator.' + doc_fp_pp_path = 'Directory of psuedo-potential or numerical orbital files to be used for 02.fp exists.' + doc_fp_pp_files = 'Psuedo-potential file to be used for 02.fp. Note that the order of elements should correspond to the order in type_map.' args = [ Argument("ecut", int, optional=False, doc=doc_ecut), Argument("ediff", float, optional=False, doc=doc_ediff), Argument("kspacing", float, optional=False, doc=doc_kspacing), - Argument("mixingweight", float, optional=False, doc=doc_mixingweight), + Argument("mixingWeight", float, optional=False, doc=doc_mixingweight), Argument("NumberPulay", int, optional=False, doc=doc_NumberPulay), ] @@ -335,11 +337,13 @@ def fp_style_siesta_args() -> List[Argument]: doc_fp_params_siesta = 'Parameters for siesta calculation.' return [ - Argument("use_clusters", bool, optional=False, doc=doc_use_clusters), + Argument("use_clusters", bool, optional=True, doc=doc_use_clusters), Argument("cluster_cutoff", float, - optional=False, doc=doc_cluster_cutoff), + optional=True, doc=doc_cluster_cutoff), Argument("fp_params", dict, args, [], optional=False, doc=doc_fp_params_siesta), + Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path), + Argument("fp_pp_files", list, optional=False, doc=doc_fp_pp_files), ] # cp2k @@ -352,7 +356,7 @@ def fp_style_cp2k_args() -> List[Argument]: return [ Argument("user_fp_params", dict, optional=True, - doc=doc_user_fp_params), + doc=doc_user_fp_params, alias=["fp_params"]), Argument("external_input_path", str, optional=True, doc=doc_external_input_path), Argument("ratio_failed", float, optional=True, diff --git a/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json index 4089e7326..b7da49de3 100644 --- a/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json @@ -120,8 +120,6 @@ "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, - "fp_pp_path": ".", - "fp_pp_files": [], "fp_params": { "cutoff": "400", "rel_cutoff": "50", diff --git a/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json index d153d95d1..a7fb9a501 100644 --- a/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json @@ -30,7 +30,6 @@ ], "_comment": " that's all ", "numb_models": 4, - "train_param": "input.json", "default_training_param": { "_comment": "that's all", "use_smooth": true, @@ -126,7 +125,7 @@ "fp_params": { "ecut": 300, "ediff": 1e-4, - "kspacing": 1, + "kspacing": 1.0, "mixingWeight": 0.05, "NumberPulay": 5, "_comment": " that's all " diff --git a/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json index fec7fcf92..f4f19b761 100644 --- a/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json +++ b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json @@ -26,7 +26,6 @@ ], "_comment": " that's all ", "numb_models": 4, - "train_param": "input.json", "default_training_param": { "model": { "descriptor": { @@ -131,7 +130,5 @@ "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, - "fp_pp_path": ".", - "fp_pp_files": [], "external_input_path": "/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/cp2k_dpgen/template.inp" } diff --git a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json index 844c6d28f..0260a5c16 100644 --- a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json +++ b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json @@ -3,7 +3,6 @@ "mass_map": [12.011, 1.008], "init_data_prefix": "/home/jzzeng/0719dodecane/gen/", "init_data_sys": ["init_data"], - "init_multi_systems": true, "sys_configs": [ ["/home/jzzeng/0719dodecane/gen/data.dodecane.atomic"] ], @@ -77,8 +76,6 @@ "shuffle_poscar": false, "fp_task_max": 1000, "fp_task_min": 10, - "fp_pp_path": "/home/jzzeng/", - "fp_pp_files": [], "fp_params": { "keywords": "force mn15/6-31g**", "nproc": 4, diff --git a/tests/test_check_examples.py b/tests/test_check_examples.py index 2a75b2037..fa2bdf7fa 100644 --- a/tests/test_check_examples.py +++ b/tests/test_check_examples.py @@ -41,20 +41,20 @@ (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp-et" / "param_elet.json"), (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-lcao" / "fcc-al" / "run_param.json"), (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-pw" / "fcc-al" / "run_param.json"), - #(run_jdata, p_examples / "run" / "dp1.x-lammps-cp2k" / "methane" / "param-ch4.json"), - #(run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-pw" / "methane" / "param.json"), - #(run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-lcao-dpks" / "methane" / "param.json"), - #(run_jdata, p_examples / "run" / "dp1.x_lammps_gaussian" / "dodecane" / "dodecane.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-cp2k" / "methane" / "param-ch4.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-pw" / "methane" / "param.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-lcao-dpks" / "methane" / "param.json"), + (run_jdata, p_examples / "run" / "dp1.x_lammps_gaussian" / "dodecane" / "dodecane.json"), #(run_jdata, p_examples / "run" / "dp-lammps-enhance_sampling" / "param.json"), #(run_jdata, p_examples / "run" / "deprecated" / "param-mg-vasp.json"), #(run_jdata, p_examples / "run" / "deprecated" / "param-mg-vasp-ucloud.json"), #(run_jdata, p_examples / "run" / "deprecated" / "param-pyridine-pwscf.json"), #(run_jdata, p_examples / "run" / "deprecated" / "param-h2oscan-vasp.json"), - #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-cp2k" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-cp2k" / "CH4" / "param_CH4.json"), #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-pwmat" / "param_CH4.json"), - #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-siesta" / "dp-lammps-siesta" / "CH4" / "param_CH4.json"), - #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "Al" / "param_al_all_gpu.json"), - #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-siesta" / "dp-lammps-siesta" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "Al" / "param_al_all_gpu.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "CH4" / "param_CH4.json"), # machines #(run_mdata, p_examples / "machine" / "DeePMD-kit-2.x" / "lebesgue_v2_machine.json"), #(run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-ali.json"),