ion-CSP 2.2.2__py3-none-any.whl → 2.2.3__py3-none-any.whl

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Files changed (8) hide show
  1. ion_CSP/__init__.py +2 -2
  2. ion_CSP/mlp_opt.py +2 -6
  3. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/METADATA +1 -1
  4. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/RECORD +8 -8
  5. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/WHEEL +0 -0
  6. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/entry_points.txt +0 -0
  7. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/licenses/LICENSE +0 -0
  8. {ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/top_level.txt +0 -0
ion_CSP/__init__.py CHANGED
@@ -1,8 +1,8 @@
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  __author__ = "Ze Yang"
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  __contact__ = "yangze1995007@163.com"
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  __license__ = "MIT"
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- __version__ = "2.2.2"
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- __date__ = "2025-07-02"
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+ __version__ = "2.2.3"
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+ __date__ = "2025-07-10"
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  try:
ion_CSP/mlp_opt.py CHANGED
@@ -10,17 +10,14 @@ import numpy as np
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  import multiprocessing
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  from ase.io.vasp import read_vasp
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  from ase.optimize import LBFGS
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- # from ase.constraints import UnitCellFilter
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- from ase.filters import ExpCellFilter
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+ from ase.constraints import UnitCellFilter
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  from deepmd.calculator import DP
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- # from mattersim.forcefield import MatterSimCalculator
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  # 根据脚本位置确定model.pt文件的位置, 减少错误发生
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  base_dir = os.path.dirname(__file__)
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  relative_path = './model.pt'
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  file_path = os.path.join(base_dir, relative_path)
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  calc = DP(file_path)
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- # calc = MatterSimCalculator(device="cuda")
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  def get_element_num(elements):
@@ -162,8 +159,7 @@ def run_opt(index: int):
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  aim_stress = 1.0 * pstress * 0.01 * 0.6242 / 10.0
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  atoms = read_vasp('POSCAR_'+str(index))
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  atoms.calc = calc
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- # ucf = UnitCellFilter(atoms, scalar_pressure=aim_stress)
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- ucf = ExpCellFilter(atoms, scalar_pressure=aim_stress)
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+ ucf = UnitCellFilter(atoms, scalar_pressure=aim_stress)
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  # optimization
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  opt = LBFGS(ucf)
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  opt.run(fmax=fmax,steps=Opt_Step)
{ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: ion_CSP
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- Version: 2.2.2
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+ Version: 2.2.3
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  Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
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  Home-page: https://github.com/bagabaga007/ion_CSP
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  Author: Ze Yang
{ion_csp-2.2.2.dist-info → ion_csp-2.2.3.dist-info}/RECORD RENAMED
@@ -1,11 +1,11 @@
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- ion_CSP/__init__.py,sha256=X870lzd7xUyDvBsUfjnDBqMJbCXtUlGh1hbxqI7coX0,356
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+ ion_CSP/__init__.py,sha256=jMZJMwgE30wGC-Ej_2ghlbE9UnLRCcLb0W-3kQ4mVnM,356
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  ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
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  ion_CSP/convert_SMILES.py,sha256=i_f9cbCAr6SpZUvClZRAPGjK-_v9U9lFGA-06i041Tk,15755
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  ion_CSP/empirical_estimate.py,sha256=aSidH3jyoG39ky-kDNUY0ix8hPefeVVWmPABVjTmy0g,37866
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  ion_CSP/gen_opt.py,sha256=EEMIPZ7oEOR9iGLRL-eJleHaWBiOK90o4a8_go9f-9o,21468
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  ion_CSP/identify_molecules.py,sha256=GxDWq815Bk_Fq_SR8fe-dbrbEi1YgATVa7UINw3hAu4,5535
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  ion_CSP/log_and_time.py,sha256=Db53LAM2KH_ty6M9_5FF8xDGiULgExh7pcKOvFtS7DQ,11697
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- ion_CSP/mlp_opt.py,sha256=NoUSYoGVNVbijsB37xkOy7hwSFIhFTFD6gCB7UVloj0,7249
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+ ion_CSP/mlp_opt.py,sha256=DP8gldX07O2jXDhopUOodh8nqa5JeusLJjChTtt_DSE,7049
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  ion_CSP/read_mlp_density.py,sha256=0fymqrpqoAmWosnyoNwH3GAvml42skZp_6SLvrXN0SI,12232
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  ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
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  ion_CSP/task_manager.py,sha256=62E5s2bkVkRJiKroSGWVfTNYBRbzVcMPqTfZ1FPN61A,16654
@@ -35,9 +35,9 @@ ion_CSP/run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,27
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  ion_CSP/run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
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  ion_CSP/run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
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  ion_CSP/run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
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- ion_csp-2.2.2.dist-info/licenses/LICENSE,sha256=yeL9PshY_rGAt3GKqn8U7NafHifpmZipb-Owu0DDrHo,1070
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- ion_csp-2.2.2.dist-info/METADATA,sha256=C35tKmC9pWPtn5ta5Q0ndJVheskSG_kHWhHC4fVcr6Q,6314
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- ion_csp-2.2.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- ion_csp-2.2.2.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
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- ion_csp-2.2.2.dist-info/top_level.txt,sha256=aYZa43dDebjLpWPN6bDIlBb6BVwA8gk4ajEjDDK9b9I,8
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- ion_csp-2.2.2.dist-info/RECORD,,
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+ ion_csp-2.2.3.dist-info/licenses/LICENSE,sha256=yeL9PshY_rGAt3GKqn8U7NafHifpmZipb-Owu0DDrHo,1070
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+ ion_csp-2.2.3.dist-info/METADATA,sha256=hCXl6gqOMqsmHyptied9QekguXqh-YctkAX5Y9QR124,6314
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+ ion_csp-2.2.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ ion_csp-2.2.3.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
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+ ion_csp-2.2.3.dist-info/top_level.txt,sha256=aYZa43dDebjLpWPN6bDIlBb6BVwA8gk4ajEjDDK9b9I,8
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+ ion_csp-2.2.3.dist-info/RECORD,,