pwact 0.1.14__py3-none-any.whl → 0.1.16__py3-none-any.whl

pwact/active_learning/init_bulk/init_bulk_run.py

@@ -166,9 +166,9 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
         write_to_file(result_save_path, result_lines, mode='w')
 
 def scancel_jobs(work_dir):
-    relax_jobs = glob.glob(os.path.join(work_dir, TEMP_STRUCTURE.tmp_init_bulk_dir, INIT_BULK.relax, "slurm-*.out"))
-    scf_jobs = glob.glob(os.path.join(work_dir, TEMP_STRUCTURE.tmp_init_bulk_dir, INIT_BULK.aimd, "slurm-*.out"))
-    if len(scf_jobs) > 0:
-        scancle_job(scf_jobs)
-    elif len(relax_jobs) > 0:
-        scancle_job(relax_jobs)
+    relax_job = os.path.join(work_dir, TEMP_STRUCTURE.tmp_init_bulk_dir, INIT_BULK.relax)
+    scf_job = os.path.join(work_dir, TEMP_STRUCTURE.tmp_init_bulk_dir, INIT_BULK.aimd)
+    print("Cancel aimd task:")
+    scancle_job(scf_job)
+    print("Cancel relax task:")
+    scancle_job(relax_job)

pwact/active_learning/user_input/resource.py

@@ -82,10 +82,6 @@ class Resource(object):
                 else:
                     tmp_source = "{}\n".format(source)
                 env_script += tmp_source
-        
-        if len(env_list) > 0:
-            for source in env_list:
-                env_script += source + "\n"
 
         if len(module_list) > 0:
             for source in module_list:
@@ -95,6 +91,10 @@ class Resource(object):
                     tmp_source = "{}\n".format(source)
                 env_script += tmp_source
 
+        if len(env_list) > 0:
+            for source in env_list:
+                env_script += source + "\n"
+
         resource = ResourceDetail(command, group_size, parallel_num, number_node, gpu_per_node, cpu_per_node, queue_name, custom_flags, env_script)
         return resource
 

pwact/data_format/configop.py

@@ -179,7 +179,7 @@ def extract_pwdata(data_list:list[str],
                 if i % interval == 0:
                     tmp.append(image_data.images[i])
             image_data.images = tmp
-            
+
         image_data.to(
                     output_path=datasets_path,
                     save_format=PWDATA.pwmlff_npy,
@@ -194,6 +194,12 @@ def extract_pwdata(data_list:list[str],
     else:
         for data_path in data_list:
             image_data = Config(data_format, data_path)
+            if interval > 1:
+                tmp = []
+                for i in range(0, len(image_data.images)):
+                    if i % interval == 0:
+                        tmp.append(image_data.images[i])
+                image_data.images = tmp
             image_data.to(
                 output_path=datasets_path,
                 save_format=PWDATA.pwmlff_npy,

{pwact-0.1.14.dist-info → pwact-0.1.16.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.14
+Version: 0.1.16
 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-0.1.14.dist-info → pwact-0.1.16.dist-info}/RECORD

@@ -8,7 +8,7 @@ pwact/active_learning/explore/select_image.py,sha256=QAoD1CxaC5Xn3W5rQHxTNWMN53K
 pwact/active_learning/init_bulk/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/init_bulk/aimd.py,sha256=hfhxK2su7qaA-yp1Ql6U_2cPRH6yoMfcwWI97nurxqU,10549
 pwact/active_learning/init_bulk/duplicate_scale.py,sha256=oVFB6umOhI8xGxNTPowvztxYgJPGAopU2bvV_NaHpdM,9463
-pwact/active_learning/init_bulk/init_bulk_run.py,sha256=6TrquDlpjkz61oBE05luZ6py2F41aZEvZyyTeVIRQiQ,8740
+pwact/active_learning/init_bulk/init_bulk_run.py,sha256=FG1EAXvuBJ1ERCg2htFVooif8mxcx4XyVgOoKF-1B_Q,8683
 pwact/active_learning/init_bulk/relabel.py,sha256=08AzQzRtPbWxVmOkTgFlcalWF-jX1qHh2I4H5Umtz0Q,10520
 pwact/active_learning/init_bulk/relax.py,sha256=VC448HxMqwzysXPrJtstLkuFbfbThRyAsD63vMQrAJo,10520
 pwact/active_learning/label/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -25,7 +25,7 @@ pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRk
 pwact/active_learning/user_input/cmd_infos.py,sha256=oiSgtGk85zyujNXbB86Igs1YiBIOssWw-6UVs3lQtYc,2974
 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=27v9hTuyDGf7LGz8K7KxgRP-UcBNU5cByKo2aei8MZE,6820
+pwact/active_learning/user_input/resource.py,sha256=bg1rkdjIzuj7pDUvp6h1yMWFT0PqYzH4BfX5tJ7MZzc,6812
 pwact/active_learning/user_input/scf_param.py,sha256=vpqWKqbmhy3G2TX2_mcqaxyhiGFo1kpedMrpe86_Ttw,8888
 pwact/active_learning/user_input/workdir.py,sha256=64J3wBbYzy6ztYHs513YHfEIF5d8zwv_WpF-U9HOEkA,8245
 pwact/active_learning/user_input/train_param/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -37,7 +37,7 @@ pwact/active_learning/user_input/train_param/train_param.py,sha256=hsdVojgQZbQGS
 pwact/active_learning/user_input/train_param/work_file_param.py,sha256=tmedoLodmkcSK6uRIXTML0BhXFkgE96zPX0_kAXmGoo,11631
 pwact/bin/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/data_format/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/data_format/configop.py,sha256=-zIG-2P2is9uPleT2aSRCn8pQ6lPp4ZAdlYJ2SnXpbY,12780
+pwact/data_format/configop.py,sha256=Pl93qfhQLBxxAjuGyleEx2AKG6pWpWJPJKiZSPw7FnA,13020
 pwact/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/constant.py,sha256=ZM43rI0JNHA_nVKdRW1YvPGCEkomRNgdmA3_L8hAVSY,18379
 pwact/utils/file_operation.py,sha256=O26X-qUQuSkVRSVnJx4BPDrPtueVW7sfNvdJ_Y-PN2Q,8554
@@ -51,9 +51,9 @@ pwact/utils/app_lib/common.py,sha256=KiKZHrk_SDwP9b8ZORor8rXzZbU-vSSjliqlYvjyvPQ
 pwact/utils/app_lib/cp2k.py,sha256=vPTofDEz8Qd1A3gjMkMxXF8qWQLVz3XDc6-hSjRG7j0,10499
 pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
 pwact/utils/app_lib/pwmat.py,sha256=l3O_AXExy0Sgkz0RQolrvRg0ZfHLLySFteQZ2dhqfhs,16543
-pwact-0.1.14.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.1.14.dist-info/METADATA,sha256=bJ-shP3ABQimNvowqNdR6tBwlcCEQPFedt4CIJpwT1c,3659
-pwact-0.1.14.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
-pwact-0.1.14.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.1.14.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.1.14.dist-info/RECORD,,
+pwact-0.1.16.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.1.16.dist-info/METADATA,sha256=776PpNZB1FS6PJNf3jviTFmKX5iZ4wBtK2utsQh0Hes,3659
+pwact-0.1.16.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
+pwact-0.1.16.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.1.16.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.1.16.dist-info/RECORD,,