Adapt different trust level for different sys_configs (#609)

* fix typo in github actions release to conda

* Get from_poscar_path only when from_poscar is true (#537)

Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3

Co-authored-by: Zhengju Sha <jenny@bytedance.com>

* adapt different trust level for different sys_configs

Co-authored-by: Han Wang <amcadmus@gmail.com>
Co-authored-by: felix5572 <felix5572@github.com>
Co-authored-by: shazj99 <shazj99@gmail.com>
Co-authored-by: Zhengju Sha <jenny@bytedance.com>

Author: 5 people

README.md

@@ -549,10 +549,10 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
 | *#Exploration*
 | **model_devi_dt** | Float | 0.002 (recommend) | Timestep for MD |
 | **model_devi_skip** | Integer | 0 | Number of structures skipped for fp in each MD
-| **model_devi_f_trust_lo** | Float | 0.05 | Lower bound of forces for the selection.
- | **model_devi_f_trust_hi** | Float | 0.15 | Upper bound of forces for the selection
-| **model_devi_v_trust_lo**  | Float | 1e10                                                         | Lower bound of virial for the selection. Should be used with DeePMD-kit v2.x |
-| **model_devi_v_trust_hi**  | Float | 1e10                                                         | Upper bound of virial for the selection. Should be used with DeePMD-kit v2.x |
+| **model_devi_f_trust_lo** | Float or List of float | 0.05 | Lower bound of forces for the selection. If List, should be set for each index in `sys_configs`, respectively. |
+| **model_devi_f_trust_hi** | Float or List of float | 0.15 | Upper bound of forces for the selection. If List, should be set for each index in `sys_configs`, respectively. |
+| **model_devi_v_trust_lo**  | Float or List of float | 1e10 | Lower bound of virial for the selection. If List, should be set for each index in `sys_configs`, respectively. Should be used with DeePMD-kit v2.x. |
+| **model_devi_v_trust_hi**  | Float or List of float | 1e10 | Upper bound of virial for the selection. If List, should be set for each index in `sys_configs`, respectively. Should be used with DeePMD-kit v2.x. |
 | model_devi_adapt_trust_lo  | Boolean | False | Adaptively determines the lower trust levels of force and virial. This option should be used together with `model_devi_numb_candi_f`,  `model_devi_numb_candi_v` and optionally with `model_devi_perc_candi_f` and `model_devi_perc_candi_v`. `dpgen` will make two sets: 1. From the frames with force model deviation lower than `model_devi_f_trust_hi`, select `max(model_devi_numb_candi_f, model_devi_perc_candi_f*n_frames)` frames with largest force model deviation. 2. From the frames with virial model deviation lower than `model_devi_v_trust_hi`, select `max(model_devi_numb_candi_v, model_devi_perc_candi_v*n_frames)` frames with largest virial model deviation. The union of the two sets is made as candidate dataset|
 | model_devi_numb_candi_f  | Int | 10 | See `model_devi_adapt_trust_lo`.|
 | model_devi_numb_candi_v  | Int | 0  | See `model_devi_adapt_trust_lo`.|

dpgen/generator/run.py

@@ -1593,18 +1593,32 @@ def _make_fp_vasp_inner (modd_path,
     skip_bad_box = jdata.get('fp_skip_bad_box')
     # skip discrete structure in cluster
     fp_cluster_vacuum = jdata.get('fp_cluster_vacuum',None)
-    for ss in system_index :
+
+    def _trust_limitation_check(sys_idx, lim):
+        if isinstance(lim, list):
+            sys_lim = lim[sys_idx]
+        else:
+            sys_lim = lim
+        return sys_lim
+
+    for ss in system_index:
         modd_system_glob = os.path.join(modd_path, 'task.' + ss + '.*')
         modd_system_task = glob.glob(modd_system_glob)
         modd_system_task.sort()
 
+        # convert global trust limitations to local ones
+        f_trust_lo_sys = _trust_limitation_check(ss, f_trust_lo)
+        f_trust_hi_sys = _trust_limitation_check(ss, f_trust_hi)
+        v_trust_lo_sys = _trust_limitation_check(ss, v_trust_lo)
+        v_trust_hi_sys = _trust_limitation_check(ss, v_trust_hi)
+
         # assumed e -> v
         if not model_devi_adapt_trust_lo:
             fp_rest_accurate, fp_candidate, fp_rest_failed, counter \
                 =  _select_by_model_devi_standard(
                     modd_system_task,
-                    f_trust_lo, f_trust_hi,
-                    v_trust_lo, v_trust_hi,
+                    f_trust_lo_sys, f_trust_hi_sys,
+                    v_trust_lo_sys, v_trust_hi_sys,
                     cluster_cutoff, 
                     model_devi_skip,
                     model_devi_f_avg_relative = model_devi_f_avg_relative,
@@ -1618,8 +1632,8 @@ def _make_fp_vasp_inner (modd_path,
             fp_rest_accurate, fp_candidate, fp_rest_failed, counter, f_trust_lo_ad, v_trust_lo_ad \
                 =  _select_by_model_devi_adaptive_trust_low(
                     modd_system_task,
-                    f_trust_hi, numb_candi_f, perc_candi_f,
-                    v_trust_hi, numb_candi_v, perc_candi_v,
+                    f_trust_hi_sys, numb_candi_f, perc_candi_f,
+                    v_trust_hi_sys, numb_candi_v, perc_candi_v,
                     model_devi_skip = model_devi_skip,
                     model_devi_f_avg_relative = model_devi_f_avg_relative,
                 )