rm pwdata interface

LonxunQuantum · Oct 31, 2024 · 04d0d65 · 04d0d65
1 parent c8145f5
commit 04d0d65
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Showing 4 changed files with 10 additions and 38 deletions.
diff --git a/example/Cu/nep_train.json b/example/Cu/nep_train.json
@@ -0,0 +1,5 @@
+{   
+    "raw_files":["0_300_MOVEMENT", "1_500_MOVEMENT"],
+    "model_type": "NEP",
+    "atom_type":[29]
+}
diff --git a/pwdata_main.py b/pwdata_main.py
diff --git a/src/build.sh b/src/build.sh
@@ -48,7 +48,6 @@ ln -s ../../utils/plot_mlff_inference.py .
 ln -s ../../utils/read_torch_wij_dp.py . 
 ln -s ../md/fortran_code/main_MD.x .
 ln -s ../../pwmlff_main.py ./PWMLFF
-ln -s ../../pwdata_main.py pwdata
 
 #ln -s ../GPUMD/src/gpumd .
 #ln -s ../GPUMD/src/nep .

diff --git a/src/test/template_train.json b/src/test/template_train.json
@@ -11,15 +11,15 @@
             "custom_flags": [
             ],
             "source_list": [
-                "/share/app/anaconda3/etc/profile.d/conda.sh"
             ],
             "module_list": [
-                "conda/3-2020.07",
-                "pwmlff/2024.5"
             ],
             "env_list": [
+                "source /share/app/anaconda3/etc/profile.d/conda.sh",
+                "module load conda/3-2020.07",
                 "conda deactivate",
-                "conda activate PWMLFF"
+                "conda activate PWMLFF",
+                "module load pwmlff/2024.5"
             ]
         },
         {
@@ -201,7 +201,7 @@
     "work_list": [
         {
             "_work_type":"mcloud envs(gpu and cpu) for DP, NEP",
-            "envs":[5],
+            "envs":[0],
             "epochs":[1,1,1,1,1],
             "train_inputs":[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,13]
         }