catflow

View on PyPIReverse Dependencies (0)

0.5.1 catflow-0.5.1-py3-none-any.whl

Wheel Details

Project: catflow
Version: 0.5.1
Filename: catflow-0.5.1-py3-none-any.whl
Download: [link]
Size: 94735
MD5: 23444dca759a59a6ca230940856a8c93
SHA256: 6fa40596a0ec7cc9189c00919ad4db79e9bcd2980431be021c504cd0b332c5bc
Uploaded: 2024-04-11 11:37:27 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: catflow
Version: 0.5.1
Summary: Analyzing tool for deep learning based chemical research.
Author: Cloudac7
Author-Email: scottryuu[at]outlook.com
Home-Page: https://github.com/chenggroup/CatFlow
Project-Url: Repository, https://github.com/chenggroup/CatFlow
License: Apache-2.0
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9,<4.0
Requires-Dist: ai2-kit (>=0.9.0)
Requires-Dist: ase (<4.0.0,>=3.21.1)
Requires-Dist: click
Requires-Dist: dpdata
Requires-Dist: dpdispatcher (<0.6.0,>=0.5.6)
Requires-Dist: dpgen (<0.12.0,>=0.11.1)
Requires-Dist: dscribe (<2.0.0,>=1.2.2)
Requires-Dist: dynaconf
Requires-Dist: fire (<0.6.0,>=0.5.0)
Requires-Dist: h5py (<4.0.0,>=3.10.0)
Requires-Dist: matplotlib (<4.0.0,>=3.7.1)
Requires-Dist: mdanalysis (<3.0,>=2.2)
Requires-Dist: numpy (<2.0,>=1.24)
Requires-Dist: pandas (<2.0.0,>=1.3.3)
Requires-Dist: pymatgen (<2024.0.0,>=2023.5.10)
Requires-Dist: ruamel-yaml (<0.18.0,>=0.17.21)
Requires-Dist: scipy (<2.0,>=1.10)
Requires-Dist: seaborn (<0.13.0,>=0.12.2)
Description-Content-Type: text/markdown
[Description omitted; length: 3407 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.9.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
catflow/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/atomic/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/atomic/atomic_energy.py sha256=kuMDyho5lNL2jGIa5qpHEzL9WR6KSikLWe4dU5h1VXs 826
catflow/analyzer/atomic/utils.py sha256=Yzh4j56-i_7GZh8yPNYjPsJ87mFRf06YVEW1I3xtfwU 4532
catflow/analyzer/graph/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/graph/plotting.py sha256=tgDfynQ-3k0XI4ozUfBOz7G2WAK8KlBhSM6i-SuG_KE 2472
catflow/analyzer/metad/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/metad/colvar.py sha256=hf7z0SoAx6OkaAO6bwE4sZHYH-x-tExWlEo_uyxUHv8 1153
catflow/analyzer/metad/fes.py sha256=BXU9Sbqs74U9uphPyz4E8-QRtej6bd66W3aB_b5gn3w 39182
catflow/analyzer/metad/hills.py sha256=g-wZpAKL2tRueR0P_LQFLzfcfD7NZvqzJ3CDSNUWKc4 4392
catflow/analyzer/metad/profile.py sha256=jsPeiBRh4UW2oiR3EpWorxz-RZJ4iK4KdpGa5MOcyFA 6469
catflow/analyzer/metad/string.py sha256=6rOTsaznBoKraUHJWtNaUrN4nXfSmJ2llyuuu97eavY 15587
catflow/analyzer/structure/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/structure/cluster.py sha256=8S4lel1R5KEZVlQPoGI-BXEhYyQL4dqKEctqdflsYq0 4936
catflow/analyzer/structure/coordination_number.py sha256=97e8OxQk2O3N_bnUL9txbD2HerH0l6Qcs8Uelv5Ia8w 2287
catflow/analyzer/structure/dynamic_selection.py sha256=Z0iOAiyOIi8z9P1iJphYyCReGmxMI3KCenzebdPRvhY 10306
catflow/analyzer/structure/lindemann_index.py sha256=x4NQei3bqp5R8ozKqr1--z8OyIq57Gm8jr6TfWnnqTk 1377
catflow/analyzer/tesla/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/tesla/ai2_kit/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/tesla/ai2_kit/exploration.py sha256=UL65-yXbGiAdDwnHyFqIEHMBrwQtrb1PFGksfryZPCY 1449
catflow/analyzer/tesla/ai2_kit/labeling.py sha256=-wyRsbIFMM79Q-AD16jGxu6Hz2SLMJc-WjFdCSm6I4w 573
catflow/analyzer/tesla/ai2_kit/task.py sha256=Bjobr3bT4bvjqss6gXrFoAt9CikbKTiKeU8h40gYUfA 1750
catflow/analyzer/tesla/ai2_kit/training.py sha256=FQk24k7WBIxHTY5Sb4NgUj67TP2j1Ur_Xag5q_OXCUo 1471
catflow/analyzer/tesla/base/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/tesla/base/exploration.py sha256=_AHnCbn8NjW46uQq6buQWXQ9BYB4NxTWiWtLNlQ5IHM 24722
catflow/analyzer/tesla/base/labeling.py sha256=jeBwjOBVwlEVRwJ7TXzU52dIV4FXRmxgM0Cury2wh3M 4475
catflow/analyzer/tesla/base/task.py sha256=FD1H4mawpwF36ODIIBOdFV0gdUvWHe6jKfL5T7AYjsY 829
catflow/analyzer/tesla/base/training.py sha256=465QgqmLWdXNBtbNHaL0oLjGE7p9muqDxdKZA75QC28 2813
catflow/analyzer/tesla/dpgen/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/analyzer/tesla/dpgen/exploration.py sha256=veQiX2AB6nBUKA8RAmgABvynal_QEBTtzg6YQohbmsA 11349
catflow/analyzer/tesla/dpgen/labeling.py sha256=gySpiMNshOgd2v3rks1nqFEe2vW3c0twIuJ2gYaEuqA 749
catflow/analyzer/tesla/dpgen/task.py sha256=RdODmfZWo0Np2BzUoyScUf8sNS257_7GfBOcD18FVcs 3365
catflow/analyzer/tesla/dpgen/training.py sha256=a-W3BW1olROGDkYliemuisyJrqvCgfMtUCcxX5DLWog 2079
catflow/cmdline/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/cmdline/base.py sha256=rEs-5Rg4p-JCSXqnqpy3Ohab_XUXQU2B0ksJB_0XG6Q 553
catflow/cmdline/calculation/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/cmdline/calculation/dpgen.py sha256=l6SQxLUuNxUkwtPYbNmCZ0UlJiIXQ-AIH4j8J3tkZKs 1520
catflow/cmdline/calculation/vasp.py sha256=Y5qgKTKBGNahoBBfdN4yAe4aUiBhtbEDixCb1bzenkc 468
catflow/cmdline/workflow/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/cmdline/workflow/pmf.py sha256=VGkujFOc17pj5hck_ZW1XfKspZYYRbCHnWdM8q3LYHg 796
catflow/cmdline/workflow/tesla.py sha256=114SPYfTLC_EQuxdLyILDAeaDoW9GZIiqBJjCnJG8v4 1644
catflow/tasker/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/__main__.py sha256=o9a5fO327w33e6d1GYrgdqNr-_rGHckZjk3sOird6FU 111
catflow/tasker/calculation/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/calculation/cp2k.py sha256=_szWzl_i9rv5CVOynLbB6rwExE8DYahiIVXd6nP6q2o 70
catflow/tasker/calculation/dpgen.py sha256=Rh7lROaDL_EmD5mvKaZPQM1G-mbpK1E4naYWOii5mVc 18491
catflow/tasker/calculation/vasp.py sha256=yQC9b3Oud4mO86NEpuw51H-LMO_uAzxFyQgXwXpBd5w 9017
catflow/tasker/code/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/code/base.py sha256=C1zTTIAyXZqA9xf1IsIacy8jxn2jW2hEZxveXV91NcU 915
catflow/tasker/code/vasp.py sha256=ZKGIaLPKXd6YDRqPQEYMSxGvNCsMVi8pDYejoh1pOK8 150
catflow/tasker/configs/workflow/pmf_cp2k.yml sha256=0Vt0ZpwpESpn4tOHBtsV6qx1hJ922nKE74IqYiWiT4Y 882
catflow/tasker/flows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/flows/pmf_flow.py sha256=LkAAjWS68DDbHSh-0ETBuPOhbTQQiN4_BSqwgIaWHcU 32933
catflow/tasker/resources/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/resources/config.py sha256=rcamcMCUPziplMQjJKZXqLzCq8VXRjmDVA8NP_BGj-g 376
catflow/tasker/resources/submit.py sha256=GcRG7hLRDH9d0j0TPJTnxnEEYCYkSqZckXxuwjQFlkQ 1446
catflow/tasker/runner/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/tasks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/tasks/defaults/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
catflow/tasker/tasks/defaults/pmf.py sha256=wpZKxPZTBN1yzL8XBNNJIGUuIZ1sWkmTiPdAIVKKfJI 1795
catflow/tasker/tasks/pmf.py sha256=GcgZZaESlRZyuS8VZ220AtGeQP9LHuq-HhTNEjv2u6s 12976
catflow/tasker/tasks/screen.py sha256=6MXJ0s38jzf_kXONaefi4-pKljLE98FDlEbfldU99mc 10450
catflow/tasker/tasks/tesla.py sha256=wd1LVw9aInSuFhTbjfpLvjKkhvY4FpZwkro2hS8J4j0 24938
catflow/utils/__init__.py sha256=AjSHCxIJCq3agmA3OF5nxoVJpsvT4DikoG_p-ifqUyA 54
catflow/utils/config.py sha256=qDLFtvCHYthaxg-eYhoi7Fxe0NjmYcHtr6T9TF2iK1w 1089
catflow/utils/constant.py sha256=EEOq9xHgUQ7gWqRYce-FKHmRQM2iM-xhVWLtjkX3CNc 1957
catflow/utils/cp2k.py sha256=N3M02L8_rt3OJjZD9TKWkFq2dFD-WNViMQPfaMeLp64 13850
catflow/utils/file.py sha256=olmvRFJinE6cUmK7Bnb7tBeyA0Ek9lqp-SV2H27AEh4 966
catflow/utils/lammps.py sha256=UllcQq717Mqy2QsfqLYisohaWMmZ7BKOxcJO7xNHD-w 3585
catflow/utils/log_factory.py sha256=SPZA1MwuVUs9ZInMEnotGK03iSua9WBwPfuJlSv7bZE 1083
catflow/utils/messager.py sha256=FHLo8ZkkAz8CHp5bgkNQVN4NHumI1Mundmm6GzSCETQ 1283
catflow/utils/output.py sha256=es-8yWfhTdfR24WONRqlLv8wA0BE97AHCTfC6M_a_D4 45
catflow/utils/statistics.py sha256=qdOTZgbcL_6Cq6yv8gGEIk2ScTHpwo_o4dZNn2cRCOE 1724
catflow-0.5.1.dist-info/LICENSE sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ 11357
catflow-0.5.1.dist-info/METADATA sha256=pSN1OuNlOSn5lIN74b9jSxWbN-c807PSVznbOkKkuzc 4762
catflow-0.5.1.dist-info/WHEEL sha256=sP946D7jFCHeNz5Iq4fL4Lu-PrWrFsgfLXbbkciIZwg 88
catflow-0.5.1.dist-info/entry_points.txt sha256=INIvg2VGcGmZDjcgeq5R4575_SwtyM8gsOF-ny7kHiA 53
catflow-0.5.1.dist-info/RECORD

entry_points.txt

catflow = catflow.cmdline.base:main