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xdatbus

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0.3.5 xdatbus-0.3.5-py3-none-any.whl

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Project: xdatbus
Version: 0.3.5
Filename: xdatbus-0.3.5-py3-none-any.whl
Download: [link]
Size: 1134916
MD5: 3bcd2be3e0a63509a7a44bbdf08b30c7
SHA256: e42a8e3a9a79ddb07ccc537c6d9355bf1c15b1076253c457544e8b5bbb3d8f98
Uploaded: 2024-11-10 05:41:12 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: xdatbus
Version: 0.3.5
Summary: A Python package enhancing VASP AIMD simulation
Author: Jiacheng Wang
Author-Email: jiachengwang[at]umass.edu
Maintainer: Jiacheng Wang
Home-Page: https://xdatbus.readthedocs.io/en/latest/
Project-Url: Documentation, https://xdatbus.readthedocs.io/en/latest/
Project-Url: Repository, https://github.com/jcwang587/xdatbus/
License: MIT
Keywords: python,aimd,vasp,xdatcar
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.10,<3.13
Requires-Dist: ase (<4.0.0,>=3.23.0)
Requires-Dist: bpy (==4.2.0); python_version == "3.11.*" and extra == "meta"
Requires-Dist: dash (==2.18.1); extra == "dash"
Requires-Dist: mdanalysis (<3.0.0,>=2.7.0)
Requires-Dist: numpy
Requires-Dist: ovito (==3.11.0.post12); extra == "meta"
Requires-Dist: pandas
Requires-Dist: plotly (==5.24.1); extra == "dash"
Requires-Dist: pyarrow
Requires-Dist: pymatgen (<2025.0.0,>=2024.10.0)
Requires-Dist: pyyaml (==6.0.2); extra == "meta"
Requires-Dist: rdkit (==2024.3.5); extra == "meta"
Requires-Dist: rich
Requires-Dist: statsmodels
Provides-Extra: dash
Provides-Extra: meta
Description-Content-Type: text/markdown
[Description omitted; length: 3648 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.9.1
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
xdatbus/__init__.py sha256=8w62XW6mNKD8DsR1ZjqnvyEYEsA4kEOrqA__Nkx5eYk 614
xdatbus/bash01_bias.py sha256=TrjP9BTB1TylICaAJh3K40e8pJy0mPVbh724Qq0-BsU 2074
xdatbus/f01_xdc_aggregate.py sha256=7yYTLphrfFvzb1izXfnmpMHH8jEP-BtdCnN-ZwnzTWo 4559
xdatbus/f02_xdc_unwrap.py sha256=u_NsCD4_ovSF3y_TTnDNxJvfHMq7Eo7ZuPG7mq4QLBQ 4145
xdatbus/f03_xyz_unwarp.py sha256=Koq0gsWF_G68zVYlOb_9X4mGWepf05p_QdYc8kTgXO0 2570
xdatbus/f04_thermal_report.py sha256=fEOzKigPO-cHCfMnGWYHT5PBX0KesyXPPErtKjZKiVg 3172
xdatbus/fcli.py sha256=eN98DrA6dPiTotZzLSVb6ZbsFBgR2nJ_ZcB0Stq0b-A 1029
xdatbus/fcom01_drift.py sha256=G8dUYPLNRC8lVHOyazeJa2Q8PiLg7MJXYetRcwGmSvs 1481
xdatbus/fcom02_contcar.py sha256=vvEcZ9FlUsfwnB3TdrJsmJc5KyGvQPnY2f5MIalfzaw 1985
xdatbus/fml01_xml2xyz.py sha256=8d7bgqNutQZSmQbptTi-qfkfyQLNjgut4QH7ISz5tQs 3496
xdatbus/fmtd01_fes.py sha256=MlasoWGQew0J4MHi7zjHKNVQI_Hm-SP3jWuHDy46mxI 6165
xdatbus/fmtd02_hillspot2hills.py sha256=Wxhjv5w--UrqKUIs4sbWY0NkirQw_alKfnxKMGv_6aU 3036
xdatbus/fmtd03_report_loader.py sha256=K-7eZgEEuxM-5skWxQOiUDbmTxrj0XyjTNdGMAyIv_E 3998
xdatbus/fmtd04_xdc2xtc.py sha256=3eYY9ymJVbg9Wi-Bs0y_fq5SASLHrEauGd-y9Jrq5gU 889
xdatbus/fmtd05_reweight.py sha256=s6ddRGqyh0GkE6gOEPj5VkPA0K1DHP7L_murzTS7bl4 2251
xdatbus/fmtd06_fes_project.py sha256=Yx80S8pK9X-VjZ9TUUnk1orSSLB7peafJX9tHktgMFA 514
xdatbus/fmtd07_neb.py sha256=W3eTz6bNVwwWJKNsIMzyGVO4dTHtkqgzWkfQgN0nhEA 2639
xdatbus/resources/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
xdatbus/resources/node_data.blend sha256=HbxfSuVur7RxVT97Fh9fLLDir_ePOdhu5k86Izz-ph8 14415950
xdatbus/resources/sum_hills.sh sha256=5Fk8Usac7tT4HHSBrOPknpEN5i4Hlgy0cJK2eKvi6Y4 1786
xdatbus/resources/vis_data.yaml sha256=70rLBw_Y9xXjQtZsuKN_zQhoKXXROcLO1bfSnMCGU0s 34141
xdatbus/utils.py sha256=8E1MaWm0_zXD3ZUXfMP9MLKZBKEvWW6OWgWAyHaNNSw 4084
xdatbus/utils_bpy.py sha256=oyrdq6mGdErhZatv2TgaB8aN2p-l9yWECogXirUTBiY 19248
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xdatbus-0.3.5.dist-info/entry_points.txt sha256=HYE5C6t0sVflR-MII1r_SCfglD19s1FJIFXlZQDmJZI 282
xdatbus-0.3.5.dist-info/RECORD — —

entry_points.txt

[console_scripts]
bias = xdatbus.bash01_bias:main
plot_fes = xdatbus.fmtd04_plot_fes:main
thermal_report = xdatbus.fosz01_thermal_report:main
xdatbus = xdatbus.fcli:main
xdc_aggregate = xdatbus.f01_xdc_aggregate:main
xdc_unwrap = xdatbus.f02_xdc_unwrap:main
xml2xyz = xdatbus.fml01_xml2xyz:main