pwact 0.2.3__py3-none-any.whl → 0.2.4__py3-none-any.whl

pwact/active_learning/environment.py

@@ -8,7 +8,7 @@ def comm_info():
     print("\n" + "=" * 50) 
     print("         PWACT Basic Information")
     print("=" * 50) 
-    print("Version: 0.2.0")
+    print("Version: 0.2.3")
     print("Compatible pwdata: >= 0.5.0")
     print("Compatible MatPL: >= 2025.3")
     print("Contact: support@pwmat.com")

pwact/active_learning/init_bulk/init_bulk_run.py

@@ -87,7 +87,7 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
     real_bigmodel_dir = os.path.join(input_param.root_dir, INIT_BULK.bigmodel)
     real_direct_dir = os.path.join(input_param.root_dir, INIT_BULK.direct)
      
-        
+    result_save_path = []
     for init_config in init_configs:
         init_config_name = "init_config_{}".format(init_config.config_index)
         
@@ -130,22 +130,9 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
                             data_shuffle=input_param.data_shuffle, 
                             interval=1
                 )
-            # print the dir of pwdatas from aimd
-            if input_param.data_format == PWDATA.extxyz:
-                pwdatas = search_files(real_collection_dir, "*/{}".format(INIT_BULK.get_save_format(input_param.data_format)))
-            elif input_param.data_format == PWDATA.pwmlff_npy: # */PWdata/*.npy
-                tmp = search_files(real_collection_dir, "*/{}/*/position.npy".format(INIT_BULK.get_save_format(input_param.data_format)))
-                pwdatas = [os.path.dirname(_) for _ in tmp]
-            if len(pwdatas) > 0:
-                pwdatas = sorted(pwdatas)
-                result_lines = ["\"{}\",".format(_) for _ in pwdatas]
-                result_lines = "\n".join(result_lines)
-                # result_lines = result_lines[:-1] # Filter the last ','
-                result_save_path = os.path.join(collection_dir, INIT_BULK.npy_format_name)
-                write_to_file(result_save_path, result_lines, mode='w')
+            result_save_path.append(os.path.join(real_collection_dir, init_config_name, INIT_BULK.get_save_format(input_param.data_format)))
                 
     #6 convert relabel datas
-    result_save_path = []
     if input_param.is_scf:
         source_scf = search_files(relabel_dir,\
                 "*/{}".format(DFT_STYLE.get_scf_config(resource.dft_style)))
@@ -175,7 +162,7 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
             result_save_path.append(os.path.join(real_collection_dir, INIT_BULK.bigmodel, INIT_BULK.direct, INIT_BULK.get_save_format(input_param.data_format)))
         # copy bigmodel and direct files to realdir
         copy_dir(bigmodel_dir, os.path.join(collection_dir, INIT_BULK.bigmodel))        
-    # delete logs
+    
     if len(result_save_path) > 0:
         _path_path = []
         for _data_path in result_save_path:

{pwact-0.2.3.dist-info → pwact-0.2.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.2.3
+Version: 0.2.4
 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-0.2.3.dist-info → pwact-0.2.4.dist-info}/RECORD

@@ -1,7 +1,7 @@
 pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/main.py,sha256=jCqNp0tn8P7R8EdPt81bqZlC-Ixjp_rnnFxMT7JAfXI,15375
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/environment.py,sha256=1vzOWnCNR2OXMFKz4DjQF2wb0aw1Xkjnz7cy1YGQrus,512
+pwact/active_learning/environment.py,sha256=XLaaz5m2E6XUQcCOGOsnJpB5B-ucdkeUActV-Puoytw,512
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/explore/run_model_md.py,sha256=n3f6aSMr1Cpw_cSUrlH28JwoWW7VLwUMcF1XB0ao2sw,27448
 pwact/active_learning/explore/select_image.py,sha256=1zpTCs_15FRlffBYfy1HQ1r79p2dNM8u8ZHvPysQTvc,14597
@@ -10,7 +10,7 @@ pwact/active_learning/init_bulk/aimd.py,sha256=XzDlX2vylaljQKoUnv6nrI2NfiOdHZpq8
 pwact/active_learning/init_bulk/direct.py,sha256=TBB7f13wbbURDgn4_IkgRZ-rwQ3p4gviNVYIAldi97U,9680
 pwact/active_learning/init_bulk/duplicate_scale.py,sha256=hlGAr27YJhOElMz5GMyN0wWoChia4Jj_tvENsJ3wSBs,9481
 pwact/active_learning/init_bulk/explore.py,sha256=IAxdOHPzCWjfvrHywyOuBQG2V76rpBZtsyNLQyIMThs,15932
-pwact/active_learning/init_bulk/init_bulk_run.py,sha256=QX0x1-DevQPSYP1PlWji3hZN55DbeSXJJxgCZZkJXBM,11514
+pwact/active_learning/init_bulk/init_bulk_run.py,sha256=1wXf4iFhMjrjhyI4JVRoIibE5glTrr1kadphfeEjIIU,10686
 pwact/active_learning/init_bulk/relabel.py,sha256=gP_qqMWT_hMIcwFBdNmyVBHBpkQS52BzbQK80rGTvPQ,11974
 pwact/active_learning/init_bulk/relax.py,sha256=edyCZLEylUckIwOLBa55agUMo-aedj0dvoyG165YpuE,10450
 pwact/active_learning/label/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -59,9 +59,9 @@ pwact/utils/app_lib/lammps.py,sha256=t3nkBqwkViO6UbnInGKAHiwVngHKayeat2pPEtaZZIU
 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-0.2.3.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.2.3.dist-info/METADATA,sha256=CBxD2xEcgy3Lqsw7BUkG1BHvOxwQUv5e2OTa9r1GPVk,612
-pwact-0.2.3.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
-pwact-0.2.3.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.2.3.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.2.3.dist-info/RECORD,,
+pwact-0.2.4.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.2.4.dist-info/METADATA,sha256=GVYsYIyaZhRXCZ60lqRiB5_rp61QuGVvLXnzuvaapus,612
+pwact-0.2.4.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.2.4.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.2.4.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.2.4.dist-info/RECORD,,