pwact 0.1.28__py3-none-any.whl → 0.2.0__py3-none-any.whl

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Files changed (12) hide show
  1. pwact/active_learning/environment.py +13 -11
  2. pwact/active_learning/user_input/train_param/nep_param.py +2 -2
  3. pwact/active_learning/user_input/train_param/work_file_param.py +1 -1
  4. pwact/main.py +0 -1
  5. pwact/utils/app_lib/lammps.py +1 -1
  6. pwact/utils/constant.py +1 -1
  7. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/METADATA +1 -1
  8. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/RECORD +12 -12
  9. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/WHEEL +1 -1
  10. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/LICENSE +0 -0
  11. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/entry_points.txt +0 -0
  12. {pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/top_level.txt +0 -0
pwact/active_learning/environment.py CHANGED
@@ -2,15 +2,17 @@ import subprocess
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  import pkg_resources
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  def check_envs():
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  # for pwmat
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- pass
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- # check pwdata
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- # try:
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- # package_version = pkg_resources.get_distribution('pwdata').version
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- # if pkg_resources.parse_version(min_version) <= pkg_resources.parse_version(package_version) <= pkg_resources.parse_version(max_version):
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- # print(f"{package_name} version {package_version} is within the required range [{min_version}, {max_version}].")
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- # return True
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- # else:
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- # print(f"{package_name} version {package_version} is NOT within the required range [{min_version}, {max_version}].")
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- # return False
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+ comm_info()
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- # check PWMLFF???
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+ def comm_info():
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+ print("\n" + "=" * 50)
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+ print(" PWACT Basic Information")
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+ print("=" * 50)
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+ print("Version: 0.2.0")
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+ print("Compatible pwdata: >= 0.5.0")
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+ print("Compatible MatPL: >= 2025.3")
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+ print("Contact: support@pwmat.com")
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+ print("Citation: https://github.com/LonxunQuantum/MatPL")
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+ print("Manual online: http://doc.lonxun.com/PWMLFF/")
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+ print("=" * 50)
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+ print("\n\n")
pwact/active_learning/user_input/train_param/nep_param.py CHANGED
@@ -250,11 +250,11 @@ class NepParam(object):
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  error_log = "the input 'l_max' should has 3 values. The values should be [4, 0, 0] (only use three body features), [4, 2, 0] (use 3 and 4 body features) or [4, 2, 1] (use 3,4,5 body features).\n"
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  raise Exception(error_log)
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  if "fitting_net" in model_dict.keys():
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- self.neuron = self.get_parameter("network_size", model_dict["fitting_net"], [100]) # number of neurons in the hidden layer
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+ self.neuron = self.get_parameter("network_size", model_dict["fitting_net"], [40]) # number of neurons in the hidden layer
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  if not isinstance(self.neuron, list):
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  self.neuron = [self.neuron]
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  else:
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- self.neuron = [100]
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+ self.neuron = [40]
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  if self.neuron[-1] != 1:
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  self.neuron.append(1) # output layer of fitting net
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  self.set_feature_params()
pwact/active_learning/user_input/train_param/work_file_param.py CHANGED
@@ -231,7 +231,7 @@ class WorkFileStructure(object):
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  # self._set_data_file_paths(trainSetDir, dRFeatureInputDir, dRFeatureOutputDir, trainDataPath, validDataPath)
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  def set_nep_native_file_paths(self):
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- self.nep_model_file = "nep_to_lmps.txt"
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+ self.nep_model_file = "nep5.txt"
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  def get_data_file_structure(self):
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  file_dict = {}
pwact/main.py CHANGED
@@ -236,7 +236,6 @@ def kill_job():
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  # system_json = json.load(open(sys.argv[3]))
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  # if "work_dir" in system_json.keys():
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  # os.chdir(system_json["work_dir"])
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- os.chdir("/data/home/wuxingxing/codespace/dev_pwact/al_dir/si_5_pwmat/init_bulk")
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  try:
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  with open("./PID", 'r') as rf:
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  pid_str_info = rf.readline().split()
pwact/utils/app_lib/lammps.py CHANGED
@@ -24,7 +24,7 @@ def make_pair_style(md_type, forcefiled, atom_type:list[int], dump_info:str):
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  pair_names = ""
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  for fi in forcefiled:
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  pair_names += "{} ".format(os.path.basename(fi))
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- pair_style = "pair_style pwmlff {} {} {}\n".format(len(forcefiled), pair_names, dump_info)
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+ pair_style = "pair_style matpl {} {}\n".format(pair_names, dump_info)
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  atom_names = " ".join(map(str, atom_type))
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  pair_style += "pair_coeff * * {}\n".format(atom_names)
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  return pair_style
pwact/utils/constant.py CHANGED
@@ -407,7 +407,7 @@ class TRAIN_FILE_STRUCTUR:
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  # nep model
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  nep_model_name ="nep_model.ckpt"
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- nep_model_lmps = "nep_to_lmps.txt"
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+ nep_model_lmps = "nep5.txt"
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  class EXPLORE_FILE_STRUCTURE:
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  kpu= "kpu"
{pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: pwact
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- Version: 0.1.28
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+ Version: 0.2.0
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  Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
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  Home-page: https://github.com/LonxunQuantum/PWact
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  Author: LonxunQuantum
{pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/RECORD RENAMED
@@ -1,7 +1,7 @@
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  pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- pwact/main.py,sha256=_EApUrHe-rfOiYMeI-FbnGxFtL6iOdua7vrM3ezXs3c,15186
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+ pwact/main.py,sha256=gsWBnVrBXLbclzonbYhZKPgVOQxb3_FVfKCezlJZz9Y,15100
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  pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- pwact/active_learning/environment.py,sha256=KvyMaOXrM-HMMma4SnoOQFO6fZxDsk0Fsyyy7xqfGCo,684
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+ pwact/active_learning/environment.py,sha256=1vzOWnCNR2OXMFKz4DjQF2wb0aw1Xkjnz7cy1YGQrus,512
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  pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/active_learning/explore/run_model_md.py,sha256=hrE-vMJBlvgxTiG0WFG86RX2Gi7ImtutF0PoT2RTTN0,21312
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  pwact/active_learning/explore/select_image.py,sha256=bDhDbdu6aoFfAdq_z3ha6qnxDGrQjfoHPVOKH7_u1VQ,14470
@@ -30,16 +30,16 @@ pwact/active_learning/user_input/scf_param.py,sha256=tHmGnWrWiZ1dD-EZHfvWtzKGnT6
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  pwact/active_learning/user_input/workdir.py,sha256=64J3wBbYzy6ztYHs513YHfEIF5d8zwv_WpF-U9HOEkA,8245
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  pwact/active_learning/user_input/train_param/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/active_learning/user_input/train_param/model_param.py,sha256=4-bJAGOJDTLT11lLqpEZAWMqgen7zghHESfHeb0UUb4,4574
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- pwact/active_learning/user_input/train_param/nep_param.py,sha256=IoaQNwaXQFDXA7ET8NKptrkhvTE4lDknp23VccG6A1I,21251
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+ pwact/active_learning/user_input/train_param/nep_param.py,sha256=04GEKqT2miZYxgVtxTEGIWJW5mUZriPcvwfgdp7IL0g,21249
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  pwact/active_learning/user_input/train_param/nn_feature_type.py,sha256=eGmqfsPTlIpftzvUqHV_VziGQuUZ_KKqek3SQKZl85o,15640
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  pwact/active_learning/user_input/train_param/optimizer_param.py,sha256=1Vl_BulrLkJmOPSetyn2HJMcwjizkkjrhvz0x8DzLRU,13084
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  pwact/active_learning/user_input/train_param/train_param.py,sha256=rpLmOncwqQ82Hudwwl-VzZKJv2jCtrsCsJN2UpuHqKg,16640
37
- pwact/active_learning/user_input/train_param/work_file_param.py,sha256=uFeCTJS7OS33NDaQBUtQZsKXTeHZpVVfybwCJgDW4x0,12246
37
+ pwact/active_learning/user_input/train_param/work_file_param.py,sha256=3sQiHcquQO9hw0JexiMXkuf01gy871yjYz9GEZ3Icoo,12239
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  pwact/bin/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/data_format/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/data_format/configop.py,sha256=6JA84cK7Ck-t1z3iLz3pPVJ-q4srhDiQQhs9-G-cxY0,11772
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  pwact/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
42
- pwact/utils/constant.py,sha256=nx1zArBWAwC17gIx7G-KHAhf_wrU1kPsfSxB3hr3Fuw,18764
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+ pwact/utils/constant.py,sha256=swLs-0Lulc22ZvJ_cwEYTO8r5cxB3y5YB2EnwxhfRNE,18757
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  pwact/utils/file_operation.py,sha256=1W5kGzGAznbAs2vyUhh5sDim62qQOkTPgphSOe_oDvI,9536
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  pwact/utils/format_input_output.py,sha256=oYFydQy3-btXzieO2O2LbHFoeRyhPnLVE4c5TNgS-IQ,1798
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  pwact/utils/json_operation.py,sha256=BqBsnIjk1URoMW_s2yu7Gk8IBxlir-oo6ivt8P3RIqg,1794
@@ -51,13 +51,13 @@ pwact/utils/app_lib/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSu
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  pwact/utils/app_lib/common.py,sha256=lQmI-9Qumq62MNjr-eVlLL88ISDHBOb6vAfYYFcDIgM,6040
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  pwact/utils/app_lib/cp2k.py,sha256=txd-eMDUOsWPug395WJOQz3aqhwz7eU4hcEZIWTF1OY,15492
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  pwact/utils/app_lib/cp2k_dp.py,sha256=VP4gyPGhLcMAqAjrqCQSUiiGlESNlyYz7Gs3Q4QoUHo,6912
54
- pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
54
+ pwact/utils/app_lib/lammps.py,sha256=t3nkBqwkViO6UbnInGKAHiwVngHKayeat2pPEtaZZIU,8015
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  pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
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  pwact/utils/draw/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/utils/draw/hist_model_devi.py,sha256=o1Try-ekith2A7S6u1mt3zuTqaQwyw5tdURReh8BeLY,4945
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- pwact-0.1.28.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
59
- pwact-0.1.28.dist-info/METADATA,sha256=nAiDrWaNcIP_GubrMMqGYpDX6AMCXtoawCE6tA41zvI,3659
60
- pwact-0.1.28.dist-info/WHEEL,sha256=eOLhNAGa2EW3wWl_TU484h7q1UNgy0JXjjoqKoxAAQc,92
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- pwact-0.1.28.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
62
- pwact-0.1.28.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
63
- pwact-0.1.28.dist-info/RECORD,,
58
+ pwact-0.2.0.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
59
+ pwact-0.2.0.dist-info/METADATA,sha256=wlqbUATqsi_RBbpLC_1SytmOIFiUtIKqTIXNLs2bV9U,3658
60
+ pwact-0.2.0.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
61
+ pwact-0.2.0.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
62
+ pwact-0.2.0.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
63
+ pwact-0.2.0.dist-info/RECORD,,
{pwact-0.1.28.dist-info → pwact-0.2.0.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
1
1
  Wheel-Version: 1.0
2
- Generator: bdist_wheel (0.44.0)
2
+ Generator: bdist_wheel (0.38.4)
3
3
  Root-Is-Purelib: true
4
4
  Tag: py3-none-any
5
5