pwact 0.1.22__py3-none-any.whl → 0.1.23__py3-none-any.whl

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Files changed (8) hide show
  1. pwact/active_learning/user_input/cmd_infos.py +2 -1
  2. pwact/main.py +1 -0
  3. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/METADATA +1 -1
  4. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/RECORD +8 -8
  5. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/LICENSE +0 -0
  6. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/WHEEL +0 -0
  7. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/entry_points.txt +0 -0
  8. {pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/top_level.txt +0 -0
pwact/active_learning/user_input/cmd_infos.py CHANGED
@@ -21,7 +21,8 @@ def cmd_infos(cmd_type=None):
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  cmd_info += "'pwact kill init_bulk' for 'init_bulk' tasks\n"
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  cmd_info += "'pwact kill run' for 'run' tasks\n\n"
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- cmd_info += "to_pwdata".lower() + "\n"
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+ cmd_info += "to_pwdata".lower() + "\n\n"
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+ cmd_info += "(This method has been abandoned, new conversion methods refer to the pwdata documentation http://doc.lonxun.com/PWMLFF/Appendix-2/)\n\n"
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  cmd_info += "you could use this method to change outcars or movements to pwdata format.\nFor more detail for this command, you could use 'PWact to_pwdata -h'\n\n"
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  cmd_info += "gather_pwdata".lower() + "\n"
pwact/main.py CHANGED
@@ -348,6 +348,7 @@ def main():
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  gather_pwmata(sys.argv[2:])
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  elif "to_pwdata".upper() == sys.argv[1].upper():#these function may use pwdata command
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+ print("\n\nWarning! This method has been abandoned, new conversion methods refer to the pwdata documentation http://doc.lonxun.com/PWMLFF/Appendix-2/\n\n")
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  to_pwdata(sys.argv[2:])
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  elif "run".upper() == sys.argv[1].upper():
{pwact-0.1.22.dist-info → pwact-0.1.23.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: 0.1.22
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+ Version: 0.1.23
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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-0.1.22.dist-info → pwact-0.1.23.dist-info}/RECORD RENAMED
@@ -1,5 +1,5 @@
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  pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- pwact/main.py,sha256=61QOZIBvxP-ddz2uI9JD35T-LIDU09NuARbWkNOI3pA,16872
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+ pwact/main.py,sha256=EKFcwo_gk9BWhg3zU36RW7NXMLDfyhzrtjtvcv4h5dQ,17036
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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/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -22,7 +22,7 @@ pwact/active_learning/train/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMp
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  pwact/active_learning/train/dp_kpu.py,sha256=GkGKEGhLmOvPERqgTkf_0_vD9zOEPlBX2N7vuSQG_-c,9317
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  pwact/active_learning/train/train_model.py,sha256=NXqTKrl7Lb_UGt2-Lq_gLM9iZDAZFY09nxP_aGtBdrE,10525
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  pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- pwact/active_learning/user_input/cmd_infos.py,sha256=qyUYxsxnqZS2hxDbbeyyqsB2kps5z5nBCBa2iK0QE68,3372
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+ pwact/active_learning/user_input/cmd_infos.py,sha256=GFmX1lTF14qQeb-NrbgzoDaJv4asgCi5cdoHVeHaVzM,3532
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  pwact/active_learning/user_input/init_bulk_input.py,sha256=NCUAB1xpa67MXHRRWAkmWZjkQbTibE4EjmtlOmr0HdQ,6762
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  pwact/active_learning/user_input/iter_input.py,sha256=zwFCI6dDFIEVWitEqBBZP7TtrSvxMbmSUEPiM0Z8ZOk,10732
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  pwact/active_learning/user_input/resource.py,sha256=bg1rkdjIzuj7pDUvp6h1yMWFT0PqYzH4BfX5tJ7MZzc,6812
@@ -52,9 +52,9 @@ pwact/utils/app_lib/cp2k.py,sha256=ljhCCHmZ2kfoXEXn5O7-D56EgTLn2a7H3y_TIkHiasY,1
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  pwact/utils/app_lib/cp2k_dp.py,sha256=VP4gyPGhLcMAqAjrqCQSUiiGlESNlyYz7Gs3Q4QoUHo,6912
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  pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
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  pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
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- pwact-0.1.22.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
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- pwact-0.1.22.dist-info/METADATA,sha256=Gd3Y11fJq-d9Pt-06_RMwmZTQj_dSbN1c9VyeZ5YdD4,3659
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- pwact-0.1.22.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
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- pwact-0.1.22.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
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- pwact-0.1.22.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
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- pwact-0.1.22.dist-info/RECORD,,
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+ pwact-0.1.23.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
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+ pwact-0.1.23.dist-info/METADATA,sha256=L8NmuHQ-mT-l4I_siSS1X4hH4AJcF35SCJqxe8A08p4,3659
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+ pwact-0.1.23.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
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+ pwact-0.1.23.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
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+ pwact-0.1.23.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
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+ pwact-0.1.23.dist-info/RECORD,,
{pwact-0.1.22.dist-info → pwact-0.1.23.dist-info}/WHEEL RENAMED
File without changes