pwact 0.1.21__py3-none-any.whl → 0.1.22__py3-none-any.whl

pwact/active_learning/explore/select_image.py

@@ -179,7 +179,7 @@ def select_pd(devi_pd:DataFrame, lower:float, higer:float, max_select:float):
     return error_pd, accurate_pd, cand_rand_candi, cand_remove_candi
 
 def read_pd_files(model_devi_files:list[str]):
-    devi_pd = pd.DataFrame(columns=EXPLORE_FILE_STRUCTURE.devi_columns)
+    devi_pd = pd.DataFrame()#columns=EXPLORE_FILE_STRUCTURE.devi_columns
     base_force_kpu = []
     if os.path.basename(model_devi_files[0]) == EXPLORE_FILE_STRUCTURE.kpu_model_devi:
         for devi_file in model_devi_files:

pwact/active_learning/user_input/cmd_infos.py

@@ -72,4 +72,5 @@ def cmd_info_filter():
     cmd_info += "filter" + "\n"
     cmd_info += "you could use this method to test the selection results corresponding to the upper and lower limit settings\n"
     cmd_info += "example:\n"
-    cmd_info += "'pwact filter -i iter.0000/explore/select -l 0.01 -h 0.02 -s filter_test_result'\n\n"
+    cmd_info += "'pwact filter -i iter.0000/explore/md -l 0.01 -u 0.02 -s'\n\n"
+    return cmd_info

pwact/main.py

@@ -301,7 +301,7 @@ def kill_job():
 
 def filter_test(input_cmds):
     parser = argparse.ArgumentParser()
-    parser.add_argument('-i', '--md_dir', help="specify input dir such as 'iter.0000/temp_run_iter_work/explore/md'", type=str, required=True)
+    parser.add_argument('-i', '--md_dir', help="specify the md dir such as 'iter.0000/temp_run_iter_work/explore/md' or iter.0000/explore/md", type=str, required=True)
     parser.add_argument('-l', '--lower', help="specify lower limit value", type=float, required=True)
     parser.add_argument('-u', '--upper', help="specify upper limit value", type=float, required=True)
     parser.add_argument('-s', '--save', action='store_true', help="if '-s' is set, save the detailed information of the selected configs to CSV files")

{pwact-0.1.21.dist-info → pwact-0.1.22.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.21
+Version: 0.1.22
 Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.1.21.dist-info → pwact-0.1.22.dist-info}/RECORD

@@ -1,10 +1,10 @@
 pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/main.py,sha256=Miy8PLGgC9_S03BAcsCnhSRa1wMJHuWXSWXwjeIU4oU,16847
+pwact/main.py,sha256=61QOZIBvxP-ddz2uI9JD35T-LIDU09NuARbWkNOI3pA,16872
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/environment.py,sha256=KvyMaOXrM-HMMma4SnoOQFO6fZxDsk0Fsyyy7xqfGCo,684
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/explore/run_model_md.py,sha256=uSW-ZaXH7NHexnMDm3Qb7ny4rRhk9KZ3dds2D9AVDeo,19891
-pwact/active_learning/explore/select_image.py,sha256=uI0pjZYuVRK-0H51oePFLXY4fO4yc4xaeKVbCg3vLvY,12664
+pwact/active_learning/explore/select_image.py,sha256=dmsMoxFwQ7JDPHK2vRFzUfXeEovT86cmUnmEm-qrfwE,12665
 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/duplicate_scale.py,sha256=Z9mYBASy9gNLTV_db8lqfXpcahHbrQq6emae169P2wM,9468
@@ -22,7 +22,7 @@ pwact/active_learning/train/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMp
 pwact/active_learning/train/dp_kpu.py,sha256=GkGKEGhLmOvPERqgTkf_0_vD9zOEPlBX2N7vuSQG_-c,9317
 pwact/active_learning/train/train_model.py,sha256=NXqTKrl7Lb_UGt2-Lq_gLM9iZDAZFY09nxP_aGtBdrE,10525
 pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/user_input/cmd_infos.py,sha256=5D6HpVe5n8XpLziMipAFd2BJwRWeD1bTKYFFvaenXg8,3375
+pwact/active_learning/user_input/cmd_infos.py,sha256=qyUYxsxnqZS2hxDbbeyyqsB2kps5z5nBCBa2iK0QE68,3372
 pwact/active_learning/user_input/init_bulk_input.py,sha256=NCUAB1xpa67MXHRRWAkmWZjkQbTibE4EjmtlOmr0HdQ,6762
 pwact/active_learning/user_input/iter_input.py,sha256=zwFCI6dDFIEVWitEqBBZP7TtrSvxMbmSUEPiM0Z8ZOk,10732
 pwact/active_learning/user_input/resource.py,sha256=bg1rkdjIzuj7pDUvp6h1yMWFT0PqYzH4BfX5tJ7MZzc,6812
@@ -52,9 +52,9 @@ pwact/utils/app_lib/cp2k.py,sha256=ljhCCHmZ2kfoXEXn5O7-D56EgTLn2a7H3y_TIkHiasY,1
 pwact/utils/app_lib/cp2k_dp.py,sha256=VP4gyPGhLcMAqAjrqCQSUiiGlESNlyYz7Gs3Q4QoUHo,6912
 pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
 pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
-pwact-0.1.21.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.1.21.dist-info/METADATA,sha256=3H5QO_RO8BSwk-mlfRkKErFRL8o7QFeGV8TDpFJOowM,3659
-pwact-0.1.21.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
-pwact-0.1.21.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.1.21.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.1.21.dist-info/RECORD,,
+pwact-0.1.22.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.1.22.dist-info/METADATA,sha256=Gd3Y11fJq-d9Pt-06_RMwmZTQj_dSbN1c9VyeZ5YdD4,3659
+pwact-0.1.22.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.1.22.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.1.22.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.1.22.dist-info/RECORD,,