ion-CSP 2.1.4__py3-none-any.whl → 2.1.8__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (42) hide show
  1. ion_CSP/__init__.py +2 -2
  2. ion_CSP/convert_SMILES.py +32 -10
  3. ion_CSP/empirical_estimate.py +136 -18
  4. ion_CSP/gen_opt.py +83 -33
  5. ion_CSP/identify_molecules.py +15 -0
  6. ion_CSP/log_and_time.py +55 -8
  7. ion_CSP/mlp_opt.py +52 -6
  8. ion_CSP/model/model.pt +0 -0
  9. ion_CSP/model/options/README.md +5 -0
  10. ion_CSP/model/options/model.ckpt-4000000.pt +0 -0
  11. ion_CSP/param/INCAR_0 +16 -0
  12. ion_CSP/param/INCAR_1 +19 -0
  13. ion_CSP/param/INCAR_2 +19 -0
  14. ion_CSP/param/INCAR_3 +19 -0
  15. ion_CSP/param/POTCAR_C +2319 -0
  16. ion_CSP/param/POTCAR_H +1563 -0
  17. ion_CSP/param/POTCAR_N +2351 -0
  18. ion_CSP/param/POTCAR_O +2487 -0
  19. ion_CSP/param/g16_sub.sh +21 -0
  20. ion_CSP/param/sub_final.sh +91 -0
  21. ion_CSP/param/sub_ori.sh +74 -0
  22. ion_CSP/param/sub_supple.sh +56 -0
  23. ion_CSP/read_mlp_density.py +15 -1
  24. ion_CSP/task_manager.py +2 -2
  25. ion_CSP/upload_download.py +0 -1
  26. ion_CSP/vasp_processing.py +48 -20
  27. {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/METADATA +45 -16
  28. ion_csp-2.1.8.dist-info/RECORD +43 -0
  29. {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/licenses/LICENSE +1 -1
  30. {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/top_level.txt +0 -1
  31. ion_csp-2.1.4.dist-info/RECORD +0 -28
  32. {run → ion_CSP/run}/__init__.py +0 -0
  33. {run → ion_CSP/run}/main_CSP.py +0 -0
  34. {run → ion_CSP/run}/main_EE.py +0 -0
  35. {run → ion_CSP/run}/run_convert_SMILES.py +0 -0
  36. {run → ion_CSP/run}/run_empirical_estimate.py +0 -0
  37. {run → ion_CSP/run}/run_gen_opt.py +0 -0
  38. {run → ion_CSP/run}/run_read_mlp_density.py +0 -0
  39. {run → ion_CSP/run}/run_upload_download.py +0 -0
  40. {run → ion_CSP/run}/run_vasp_processing.py +0 -0
  41. {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/WHEEL +0 -0
  42. {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/entry_points.txt +0 -0
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+ ion_CSP/__init__.py,sha256=9fEgjaiU5zoBKrOtVe14YmIhZJkFf_8u26EnBlod6Tw,374
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+ ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
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+ ion_CSP/convert_SMILES.py,sha256=78StHwYm_hkP0CZhxa_AM5ywnjy6TGBNm6edyzhMTZ4,15337
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+ ion_CSP/empirical_estimate.py,sha256=bnV8Ak_UA5dWv-e4enChc-aAJ_2mlvtObxBZPmCbrsI,33965
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+ ion_CSP/gen_opt.py,sha256=F_gEopuOO-b-tHfS0V4OMeThktY2QvPGWCVRXOCemfk,21605
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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=uJaqjNYLzc4dRogNcGIP_Ukta_fMd5YdYVf9cNweOA4,7029
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+ ion_CSP/read_mlp_density.py,sha256=KwVgniroT46uFQ7_HROd5Fk9YxJCMip1jnufWvHHEiw,12104
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+ ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
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+ ion_CSP/task_manager.py,sha256=-tZXcK9S2igh--K_Ry_SSk0w4UEI6rqu4L48FIRUNyk,16576
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+ ion_CSP/upload_download.py,sha256=HXxVQMUydEoHe2vV89wR7De4Ut1lEte6pmp8Q82decI,23800
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+ ion_CSP/vasp_processing.py,sha256=fuDqJU7vy3TGbvPFJMBXgN2C-VFCndcdkWCMJ0DqHfE,33249
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+ ion_CSP/model/model.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
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+ ion_CSP/model/options/README.md,sha256=ifoeNXF2CfwqUjt3Xmh5qUl-e4hfP4eMV4EkqV7GU30,182
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+ ion_CSP/model/options/model.ckpt-4000000.pt,sha256=5D9HTP5b7jUOv3kHltT71ORzhgt5p96awjbqC4oZVjQ,24649402
17
+ ion_CSP/param/INCAR_0,sha256=qh0cOez9-Lv0wVyf6bCrQ92kWiioOsx-tXthcx2GXtE,295
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+ ion_CSP/param/INCAR_1,sha256=GhWmKUcG01XYISIBOoPRSEEtTgbLeZd7-VeZE5WvXnY,351
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+ ion_CSP/param/INCAR_2,sha256=951-1SxWO3pZjXmTWcOeDAnaSpUuepyn2FzOXegwRIU,319
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+ ion_CSP/param/INCAR_3,sha256=zX6W-oX2xTYc8OEkbfzJiyapI2-uBrMpAJcyyypRJ1E,319
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+ ion_CSP/param/POTCAR_C,sha256=BygEoI0xTgy87Xvqko948Rfj5Nw-qAkwhfd5CvJQ5yA,209530
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+ ion_CSP/param/POTCAR_H,sha256=ypnE6_RSPVdygq79elXWiZ7gIj6rGVP2VeRXbzY6c74,142686
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+ ion_CSP/param/POTCAR_N,sha256=n9-vHqk9sJ6A3C3e1yTw9r9SZKDJc1mArgcfdJ0APA4,213434
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+ ion_CSP/param/POTCAR_O,sha256=S5LYsbk2ZWoDj6hLxRucM48wNHgf7BQcCylgwGdL4hA,222698
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+ ion_CSP/param/g16_sub.sh,sha256=WOxXhBiPjpZ8eJwdLdLtCfVsWPWh0USxrBbX9u3cunk,519
26
+ ion_CSP/param/sub_final.sh,sha256=jQSEgNThM8UJT4Vd6AzBFeccn-xoqG-fpSTiXmwzZhM,3222
27
+ ion_CSP/param/sub_ori.sh,sha256=JBERlc-VOVCNaKGwiJR8oq7Nyf0KV4JpHEVT5sE5s8E,2497
28
+ ion_CSP/param/sub_supple.sh,sha256=23cam7WyW7-80J8O-Bs45qYkabk3mxZDgiHZvf48KBM,1887
29
+ ion_CSP/run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
30
+ ion_CSP/run/main_CSP.py,sha256=UaYHlh7BSxar4uGppPi-V0cFDpB14212Oy6gta59LfA,5898
31
+ ion_CSP/run/main_EE.py,sha256=4L0VbbgUaYaDJM-6EjffphxMoWAHaZchEaSCVJxsdls,6345
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+ ion_CSP/run/run_convert_SMILES.py,sha256=85a8-UXPxPo3Yw_iYED_QF47yNTvYRnJHm3PC1d-d_Q,2056
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+ ion_CSP/run/run_empirical_estimate.py,sha256=U_yvQ5gMiBkDEabHXLJSAEm0EzGHhSKs6xmWoEC_gjc,2831
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+ ion_CSP/run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,2727
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+ ion_CSP/run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
36
+ ion_CSP/run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
37
+ ion_CSP/run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
38
+ ion_csp-2.1.8.dist-info/licenses/LICENSE,sha256=yeL9PshY_rGAt3GKqn8U7NafHifpmZipb-Owu0DDrHo,1070
39
+ ion_csp-2.1.8.dist-info/METADATA,sha256=w6C2UdafCraaU8Cl-5kPRC6Q0BXAPZ8AzQ2anwCeAIg,6314
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+ ion_csp-2.1.8.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ ion_csp-2.1.8.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
42
+ ion_csp-2.1.8.dist-info/top_level.txt,sha256=aYZa43dDebjLpWPN6bDIlBb6BVwA8gk4ajEjDDK9b9I,8
43
+ ion_csp-2.1.8.dist-info/RECORD,,
@@ -1,4 +1,4 @@
1
- MIT License
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+ # MIT License
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  Copyright (c) [2025] [ion_CSP]
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@@ -1,28 +0,0 @@
1
- ion_CSP/__init__.py,sha256=z8s8-SHg97wrfYV48nVCtHYsIVIaMOxyvZGZFZkQmGM,374
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- ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
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- ion_CSP/convert_SMILES.py,sha256=4fndMcuIEypYtkXWBoS7W7uEXkZXVLeMDshdXEIk5kY,13864
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- ion_CSP/empirical_estimate.py,sha256=_U5VRWSIAiJGcxnP3mnCHn8zKzviFEQhQwN7TjPTnCU,29089
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- ion_CSP/gen_opt.py,sha256=aVZmf2RqePCwZShgpNvzqfntNAW0I0yctWHGXoe3mgw,19463
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- ion_CSP/identify_molecules.py,sha256=hFKXS0Jjd7LyMsYGc9RmnoRPu1ibXF9fYO_9lR3wTfo,4634
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- ion_CSP/log_and_time.py,sha256=-RCycW1VB7sa3bjQZiF7c8i73iam8S41qgJxlHRqJaw,9406
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- ion_CSP/mlp_opt.py,sha256=ox4Qxg4D6WzrB8dxVnUWmAngnOA_wdcInP5UhBWsH4c,5535
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- ion_CSP/read_mlp_density.py,sha256=3N7kgM2RCe1gbP8QxpgtwYRaj77w4niNglWA5VDoQsk,11209
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- ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
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- ion_CSP/task_manager.py,sha256=139jv-esHJCHgVneaYtmdTcANTiwWYRC9mr46FGFk6E,16569
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- ion_CSP/upload_download.py,sha256=Hiz5jKOy9x26hJJdcpt-owQdVUbzzGuGOelro6JozY8,23801
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- ion_CSP/vasp_processing.py,sha256=TshMNs7fA0zABvk4sKlVjofJFwGH9DVYcCGbcUpoH1s,31542
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- ion_csp-2.1.4.dist-info/licenses/LICENSE,sha256=2J6A8GT2iIf2LhuWO1_0ilgx7ijzzpQ2BXU7rHKe8Cc,1068
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- run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
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- run/main_CSP.py,sha256=UaYHlh7BSxar4uGppPi-V0cFDpB14212Oy6gta59LfA,5898
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- run/main_EE.py,sha256=4L0VbbgUaYaDJM-6EjffphxMoWAHaZchEaSCVJxsdls,6345
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- run/run_convert_SMILES.py,sha256=85a8-UXPxPo3Yw_iYED_QF47yNTvYRnJHm3PC1d-d_Q,2056
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- run/run_empirical_estimate.py,sha256=U_yvQ5gMiBkDEabHXLJSAEm0EzGHhSKs6xmWoEC_gjc,2831
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- run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,2727
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- run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
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- run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
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- run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
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- ion_csp-2.1.4.dist-info/METADATA,sha256=KFvozMiRwnhzOd06lZbpbVg3EnTatykWAVd_423B_e0,6525
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- ion_csp-2.1.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- ion_csp-2.1.4.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
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- ion_csp-2.1.4.dist-info/top_level.txt,sha256=Vp0RHefYscYU7uQ4Fu6bOKhC_ASrdGOzZxYfN5r0f2M,12
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- ion_csp-2.1.4.dist-info/RECORD,,
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