pwact 0.1.14__tar.gz → 0.1.16__tar.gz

{pwact-0.1.14 → pwact-0.1.16}/PKG-INFO

@@ -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 → pwact-0.1.16}/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-0.1.14 → pwact-0.1.16}/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-0.1.14 → pwact-0.1.16}/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 → pwact-0.1.16}/pwact.egg-info/PKG-INFO

@@ -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 → pwact-0.1.16}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.1.14",
+    version="0.1.16",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
     description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",