update run/dp2.x-lammps-cp2k example

dpgen/generator/arginfo.py

@@ -218,6 +218,7 @@ def fp_style_vasp_args() -> List[Argument]:
     doc_fp_incar = 'Input file for VASP. INCAR must specify KSPACING and KGAMMA.'
     doc_fp_aniso_kspacing = 'Set anisotropic kspacing. Usually useful for 1-D or 2-D materials. Only support VASP. If it is setting the KSPACING key in INCAR will be ignored.'
     doc_cvasp = 'If cvasp is true, DP-GEN will use Custodian to help control VASP calculation.'
+    doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.'
 
     return [
         Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path),
@@ -226,6 +227,8 @@ def fp_style_vasp_args() -> List[Argument]:
         Argument("fp_aniso_kspacing", list, optional=True,
                  doc=doc_fp_aniso_kspacing),
         Argument("cvasp", bool, optional=True, doc=doc_cvasp),
+        Argument("ratio_failed", float, optional=True,
+                 doc=doc_ratio_failed),
     ]
 
 # abacus
@@ -342,12 +345,15 @@ def fp_style_siesta_args() -> List[Argument]:
 def fp_style_cp2k_args() -> List[Argument]:
     doc_user_fp_params = 'Parameters for cp2k calculation. find detail in manual.cp2k.org. only the kind section must be set before use. we assume that you have basic knowledge for cp2k input.'
     doc_external_input_path = 'Conflict with key:user_fp_params, use the template input provided by user, some rules should be followed, read the following text in detail.'
+    doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.'
 
     return [
-        Argument("user_fp_params", dict, optional=False,
+        Argument("user_fp_params", dict, optional=True,
                  doc=doc_user_fp_params),
-        Argument("external_input_path", str, optional=False,
+        Argument("external_input_path", str, optional=True,
                  doc=doc_external_input_path),
+        Argument("ratio_failed", float, optional=True,
+                 doc=doc_ratio_failed),
     ]
 
 

examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json

@@ -0,0 +1,144 @@
+{
+    "type_map": [
+        "H", 
+        "C"
+    ], 
+    "mass_map": [
+        1, 
+        12
+    ], 
+    "init_data_prefix": "./data", 
+    "init_data_sys": [
+        "deepmd"
+    ], 
+    "sys_configs": [
+        [
+            "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR"
+        ], 
+        [
+            "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR"
+        ]
+    ], 
+    "_comment": " that's all ", 
+    "numb_models": 4, 
+    "default_training_param": {
+        "model": {
+            "type_map": [
+                "H",
+                "C"
+            ],
+            "descriptor": {
+                "type": "se_a",
+                "sel": [
+                    16,
+                    4
+                ],
+                "rcut_smth": 0.5,
+                "rcut": 5.0,
+                "neuron": [
+                    25,
+                    50,
+                    100
+                ],
+                "resnet_dt": true,
+                "axis_neuron": 12,
+                "seed": 1
+            },
+            "fitting_net": {
+                "neuron": [
+                    120,
+                    120,
+                    120
+                ],
+                "resnet_dt": false,
+                "seed": 1
+            }
+        },
+        "learning_rate": {
+            "type": "exp",
+            "start_lr": 0.001,
+            "decay_steps": 200
+        },
+        "loss": {
+            "start_pref_e": 0.02,
+            "limit_pref_e": 1,
+            "start_pref_f": 1000,
+            "limit_pref_f": 1,
+            "start_pref_v": 0.0,
+            "limit_pref_v": 0.0
+        },
+        "training": {
+            "_set_prefix": "set",
+            "stop_batch": 40000,
+            "_batch_size": 1,
+            "disp_file": "lcurve.out",
+            "disp_freq": 1000,
+            "numb_test": 4,
+            "save_freq": 1000,
+            "save_ckpt": "model.ckpt",
+            "disp_training": true,
+            "time_training": true,
+            "profiling": false,
+            "profiling_file": "timeline.json",
+            "_comment": "that's all"
+        }
+    },
+    "model_devi_dt": 0.002, 
+    "model_devi_skip": 0, 
+    "model_devi_f_trust_lo": 0.02, 
+    "model_devi_f_trust_hi": 0.15, 
+    "model_devi_clean_traj": true, 
+    "model_devi_jobs": [
+        {
+            "sys_idx": [
+                0
+            ], 
+            "temps": [
+                100
+            ], 
+            "press": [
+                1
+            ], 
+            "trj_freq": 10, 
+            "nsteps": 2000, 
+            "ensemble": "nvt", 
+            "_idx": "00"
+        }, 
+        {
+            "sys_idx": [
+                1
+            ], 
+            "temps": [
+                100
+            ], 
+            "press": [
+                1
+            ], 
+            "trj_freq": 10, 
+            "nsteps": 5000, 
+            "ensemble": "nvt", 
+            "_idx": "01"
+        }
+
+    ], 
+    "ratio_failed": 0.20, 
+    "fp_style": "cp2k", 
+    "shuffle_poscar": false, 
+    "fp_task_max": 30, 
+    "fp_task_min": 1, 
+    "user_fp_params":   {
+        "FORCE_EVAL":{
+            "DFT":{
+                "BASIS_SET_FILE_NAME": "BASIS_MOLOPT",
+                "POTENTIAL_FILE_NAME": "GTH_POTENTIALS"
+            },
+            "SUBSYS":{
+                "KIND":{
+                    "_": ["C","H"],
+                    "POTENTIAL": ["GTH-PBE-q4", "GTH-PBE-q1"],
+                    "BASIS_SET": ["DZVP-MOLOPT-GTH","DZVP-MOLOPT-GTH"]
+                }
+            }
+        }
+    }
+}

tests/test_check_examples.py

@@ -29,6 +29,7 @@
     (init_reaction_jdata, p_examples / "init" / "reaction.json"),
     (simplify_jdata, p_examples / "simplify" / "qm7.json"),
     (run_jdata, p_examples / "run" / "dp2.x-lammps-vasp" / "param_CH4_deepmd-kit-2.0.1.json"),
+    (run_jdata, p_examples / "run" / "dp2.x-lammps-cp2k" / "param_CH4_deepmd-kit-2.0.1.json"),
     #(run_jdata, p_examples / "run" / "dp2.x-gromacs-gaussian" / "param.json"),
     (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "CH4" / "param_CH4_deepmd-kit-1.1.0.json"),
     (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "Al" / "param_al_all_gpu-deepmd-kit-1.1.0.json"),