pwact 0.4.0.dev1__py3-none-any.whl → 0.4.2__py3-none-any.whl

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Files changed (8) hide show
  1. pwact/active_learning/explore/select_image.py +4 -1
  2. pwact/utils/file_operation.py +1 -1
  3. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/METADATA +1 -1
  4. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/RECORD +8 -8
  5. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/LICENSE +0 -0
  6. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/WHEEL +0 -0
  7. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/entry_points.txt +0 -0
  8. {pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/top_level.txt +0 -0
pwact/active_learning/explore/select_image.py CHANGED
@@ -212,10 +212,13 @@ def read_pd_files(model_devi_files:list[str]):
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
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  devi_pd = pd.concat([devi_pd, tmp_pd])
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  else:
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+ #step avg_devi_f min_devi_f max_devi_f avg_devi_e min_devi_e max_devi_e
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+ # 0 0.008682422 0.000574555 0.014187865 0.030333196 0.011702489 0.043806718
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+ # 10 0.016611307 0.000627126 0.027185410 0.031661788 0.005340899 0.048241921
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  for devi_file in model_devi_files:
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  devi_force = read_data(devi_file, skiprows=0)
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  tmp_pd = pd.DataFrame()
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- tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 1]
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+ tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 3] # max_devi_f
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[1]] = devi_force[:, 0]
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
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  devi_pd = pd.concat([devi_pd, tmp_pd])
pwact/utils/file_operation.py CHANGED
@@ -19,7 +19,7 @@ def check_model_type(model_load_path):
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  raise Exception("ERROR! The input model file cannot be parsed!")
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  else:
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  model_type = "NEP"
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- return model_type
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+ return model_type
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  '''
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  description:
{pwact-0.4.0.dev1.dist-info → pwact-0.4.2.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: 0.4.0.dev1
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+ Version: 0.4.2
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  Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
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  Home-page: https://github.com/LonxunQuantum/PWact
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  Author: LonxunQuantum
{pwact-0.4.0.dev1.dist-info → pwact-0.4.2.dist-info}/RECORD RENAMED
@@ -4,7 +4,7 @@ pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3h
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  pwact/active_learning/environment.py,sha256=aySFa--fTWAgIR9_PKwfJ9pLKVexmL22lJ1NTtnQuNo,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=R6o26GSSvMNWY0cQcJ9QS1bCWZ7wYlfJssP4fVKSgfw,28955
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- pwact/active_learning/explore/select_image.py,sha256=U6AEmxy8CyHb8JFO8RgKRBBC9xxzvEWNMrbFZbUGUio,14607
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+ pwact/active_learning/explore/select_image.py,sha256=XtctS5sKJ1Eo2dyCJbWJ4vzPjCuI0IytTKMG6GwTRKg,14970
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  pwact/active_learning/init_bulk/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/active_learning/init_bulk/aimd.py,sha256=XzDlX2vylaljQKoUnv6nrI2NfiOdHZpq8qr3DenA1F4,10465
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  pwact/active_learning/init_bulk/direct.py,sha256=TBB7f13wbbURDgn4_IkgRZ-rwQ3p4gviNVYIAldi97U,9680
@@ -43,7 +43,7 @@ pwact/data_format/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
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  pwact/data_format/configop.py,sha256=9hZDg94E5k9Djgsc_xjrd1ESDcDx2yvshpELeROm9qE,11934
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  pwact/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  pwact/utils/constant.py,sha256=xcd8zBFDTG6LCoYixAgYZlg0Szdc5BO_lIcP78wYo-0,19491
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- pwact/utils/file_operation.py,sha256=lYWLG4dU36F8g1HBrBNP7z-U7pJFvCcaOX-YmBSru4I,10042
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+ pwact/utils/file_operation.py,sha256=dOKPDLvZZZpRunDqgGPIM_-hmaQ1dQY9EmXy8LIoW9Q,10038
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  pwact/utils/format_input_output.py,sha256=TTUxA_UHdmqz64Pgl5UO-EhE0oqPk_m47AKNTbO5aTw,2091
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  pwact/utils/json_operation.py,sha256=BqBsnIjk1URoMW_s2yu7Gk8IBxlir-oo6ivt8P3RIqg,1794
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  pwact/utils/pre_al_data_util.py,sha256=QE-axnVYUIyORFiVs-WK9-UaJlMUFY816_rSyYOOJc8,2542
@@ -60,9 +60,9 @@ pwact/utils/app_lib/lammps.py,sha256=iXAuCNWA-J6decwKEwT36CAqrnP7Uvs45lAV_diFtug
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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-0.4.0.dev1.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
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- pwact-0.4.0.dev1.dist-info/METADATA,sha256=eTNGRFNj_fcrn5eBQyc_nDcVELp5tuwMfcoeCj2s_8w,616
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- pwact-0.4.0.dev1.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
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- pwact-0.4.0.dev1.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
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- pwact-0.4.0.dev1.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
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- pwact-0.4.0.dev1.dist-info/RECORD,,
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+ pwact-0.4.2.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
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+ pwact-0.4.2.dist-info/METADATA,sha256=c5LRppBzy_z68Ru94Gw-Dh8ED6ApN52FfTMtbeiqf38,611
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+ pwact-0.4.2.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
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+ pwact-0.4.2.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
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+ pwact-0.4.2.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
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+ pwact-0.4.2.dist-info/RECORD,,