pwact 0.4.1__py3-none-any.whl → 0.4.2__py3-none-any.whl

pwact/active_learning/explore/select_image.py

@@ -212,10 +212,13 @@ def read_pd_files(model_devi_files:list[str]):
                 tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
                 devi_pd = pd.concat([devi_pd, tmp_pd])
     else:
+        #step       avg_devi_f       min_devi_f       max_devi_f       avg_devi_e       min_devi_e       max_devi_e
+        #   0       0.008682422      0.000574555      0.014187865      0.030333196      0.011702489      0.043806718
+        #  10       0.016611307      0.000627126      0.027185410      0.031661788      0.005340899      0.048241921
         for devi_file in model_devi_files:
             devi_force = read_data(devi_file, skiprows=0)
             tmp_pd = pd.DataFrame()
-            tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 1]
+            tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 3] # max_devi_f
             tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[1]] = devi_force[:, 0]
             tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
             devi_pd = pd.concat([devi_pd, tmp_pd])

{pwact-0.4.1.dist-info → pwact-0.4.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.4.1
+Version: 0.4.2
 Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.4.1.dist-info → pwact-0.4.2.dist-info}/RECORD

@@ -4,7 +4,7 @@ pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3h
 pwact/active_learning/environment.py,sha256=aySFa--fTWAgIR9_PKwfJ9pLKVexmL22lJ1NTtnQuNo,512
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/explore/run_model_md.py,sha256=R6o26GSSvMNWY0cQcJ9QS1bCWZ7wYlfJssP4fVKSgfw,28955
-pwact/active_learning/explore/select_image.py,sha256=U6AEmxy8CyHb8JFO8RgKRBBC9xxzvEWNMrbFZbUGUio,14607
+pwact/active_learning/explore/select_image.py,sha256=XtctS5sKJ1Eo2dyCJbWJ4vzPjCuI0IytTKMG6GwTRKg,14970
 pwact/active_learning/init_bulk/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/init_bulk/aimd.py,sha256=XzDlX2vylaljQKoUnv6nrI2NfiOdHZpq8qr3DenA1F4,10465
 pwact/active_learning/init_bulk/direct.py,sha256=TBB7f13wbbURDgn4_IkgRZ-rwQ3p4gviNVYIAldi97U,9680
@@ -60,9 +60,9 @@ pwact/utils/app_lib/lammps.py,sha256=iXAuCNWA-J6decwKEwT36CAqrnP7Uvs45lAV_diFtug
 pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
 pwact/utils/draw/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/draw/hist_model_devi.py,sha256=o1Try-ekith2A7S6u1mt3zuTqaQwyw5tdURReh8BeLY,4945
-pwact-0.4.1.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.4.1.dist-info/METADATA,sha256=rcgtvmgRqqqPTJuctx6KKc7segEiDEqG96iay8ud6sM,611
-pwact-0.4.1.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
-pwact-0.4.1.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.4.1.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.4.1.dist-info/RECORD,,
+pwact-0.4.2.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.4.2.dist-info/METADATA,sha256=c5LRppBzy_z68Ru94Gw-Dh8ED6ApN52FfTMtbeiqf38,611
+pwact-0.4.2.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.4.2.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.4.2.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.4.2.dist-info/RECORD,,