pwact 0.4.2__py3-none-any.whl → 0.4.4__py3-none-any.whl

pwact/main.py

@@ -7,7 +7,7 @@ import json
 import argparse
 from pwact.utils.constant import TEMP_STRUCTURE, UNCERTAINTY, AL_WORK, AL_STRUCTURE, LABEL_FILE_STRUCTURE, EXPLORE_FILE_STRUCTURE, DFT_STYLE
 from pwact.utils.format_input_output import make_iter_name
-from pwact.utils.file_operation import write_to_file, del_file_list, search_files, del_dir, copy_dir
+from pwact.utils.file_operation import write_to_file, del_file_list, search_files, del_dir, copy_dir, copy_file
 from pwact.utils.json_operation import convert_keys_to_lowercase
 
 from pwact.active_learning.user_input.resource import Resource
@@ -183,19 +183,18 @@ def gather_pwmata(input_cmds):
     pwdata_lists = sorted(pwdata_lists)
     save_dir = "./final_pwdata"
     res_data_list = []
-
     for pwdata in pwdata_lists: # /path/iter.0001/label/result/*
         data_name = os.path.basename(pwdata) 
         iter_name = os.path.basename(os.path.dirname(os.path.dirname(os.path.dirname(pwdata)))) #iter.0001
-        target_dir = os.path.join(save_dir, iter_name, data_name) #./final_pwdata/iter.0001
-        copy_dir(pwdata, target_dir)
-        for path, dirList, fileList in os.walk(pwdata):
-            for _ in fileList:
-                if "train.xyz" in _:
-                    res_data_list.append(os.path.join(path, _))
-        for root, dirs, files in os.walk(pwdata):
-                if 'energies.npy' in files:
-                    res_data_list.append(root)
+        target_dir = os.path.join(save_dir, iter_name, data_name) #./final_pwdata/iter.0001/train.xyz or ./final_pwdata/iter.0001/pwdata/...
+        if os.path.isfile(pwdata) and data_name == "train.xyz":
+            copy_file(pwdata, target_dir)
+            res_data_list.append(os.path.realpath(target_dir))
+        else:
+            copy_dir(pwdata, target_dir)
+            for root, dirs, files in os.walk(pwdata):
+                    if 'energies.npy' in files:
+                        res_data_list.append(root)
         
     result_lines = ["\"{}\",".format(_) for _ in res_data_list]
     result_lines = "\n".join(result_lines)

pwact/utils/draw/hist_model_devi.py

@@ -48,7 +48,7 @@ def read_model_devi(file_path, low=None, high=None):
     for file in devi_files:
         _data = np.loadtxt(file, skiprows=0)
         if _data.shape[0] > 1:
-            data.extend(list(_data[:, 1])) # force
+            data.extend(list(_data[:, 3])) # force
     
     right = 0
     mid = 0

{pwact-0.4.2.dist-info → pwact-0.4.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.4.2
+Version: 0.4.4
 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-0.4.2.dist-info → pwact-0.4.4.dist-info}/RECORD

@@ -1,5 +1,5 @@
 pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/main.py,sha256=ZmfzShuphHUuVH9OsPV_obf0g0jK3ka9UwStim_YJ7s,15538
+pwact/main.py,sha256=c729C2FaZfcV_TKRAr1PTr4xJYBqKQBLB-BXvD9tqWg,15608
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/environment.py,sha256=aySFa--fTWAgIR9_PKwfJ9pLKVexmL22lJ1NTtnQuNo,512
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -59,10 +59,10 @@ pwact/utils/app_lib/do_eqv2model.py,sha256=cRVzagozELK6kCZuX6dqg2gDHQPr7n3TQk6Jg
 pwact/utils/app_lib/lammps.py,sha256=iXAuCNWA-J6decwKEwT36CAqrnP7Uvs45lAV_diFtug,13778
 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-0.4.2.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,,
+pwact/utils/draw/hist_model_devi.py,sha256=WB0vv9kp35_0pvfq53RMdDTbPEsYcM2ASxQs6lz6Bow,4945
+pwact-0.4.4.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.4.4.dist-info/METADATA,sha256=0dkeV4ik6nEFlEqCCdIdvyzxEQqOi0mXdcUvWqHgtqQ,611
+pwact-0.4.4.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.4.4.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.4.4.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.4.4.dist-info/RECORD,,