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dpamber

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0.4.0 dpamber-0.4.0-py3-none-any.whl

Wheel Details

Project: dpamber
Version: 0.4.0
Filename: dpamber-0.4.0-py3-none-any.whl
Download: [link]
Size: 16140
MD5: 95c785659f26ddc39d03fd80f0d09f3b
SHA256: fb6ba9f0b0ca0f90238307155de501d242d724ec19e01978b74bf12de9e10b07
Uploaded: 2023-09-09 01:00:10 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: dpamber
Version: 0.4.0
Summary: Some useful tools related to Amber and DP.
Project-Url: Homepage, https://github.com/njzjz/dpamber
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.7
Requires-Dist: numpy
Requires-Dist: dpdata[amber] (>=0.2.16)
Requires-Dist: tqdm
Requires-Dist: ase
Requires-Dist: scipy
Requires-Dist: parmed (<4); python_version < "3.8"
Requires-Dist: parmed (>=4); python_version >= "3.8"
Requires-Dist: deepmd-kit[cpu] (>=2); extra == "dpcpu"
Requires-Dist: deepmd-kit[gpu] (>=2); extra == "dpgpu"
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Requires-Dist: pytest-mock; extra == "test"
Requires-Dist: deepmd-kit (>=2.2.2); extra == "test"
Provides-Extra: dpcpu
Provides-Extra: dpgpu
Provides-Extra: test
Description-Content-Type: text/markdown
[Description omitted; length: 2195 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
dpamber/__init__.py sha256=cnD9ihKYmo76ZSvVBkJHFbhNxQ19m2U9XNiiZiavwuY 57
dpamber/aparam.py sha256=nisq3tLQpL0IoPOOfZynRl14KzdbGi69EuRca7m3vNQ 219
dpamber/cli.py sha256=7NVMtt80vZVv4q77p_uk1ZRYR5Yq2oVT4sBF_JAfsqw 3795
dpamber/corr.py sha256=S_OU_ad-fWluExDCoCj65l62_xhz9hN76w2grQy9Hx4 4153
dpamber/disang.py sha256=w8_H3y4pfF801UhaLmkeQBSkZMyMJrWp8bqfRYk_iOk 15073
dpamber/drdq.py sha256=aBQE-V-5k_O4EhaolSzKH1flPA173SXB3dRO44X-VR0 221
dpamber/model_devi.py sha256=pGZXwrZ26jhIMfH0rt7DyNtULanoXJNeGNoqrWuTR0o 1928
dpamber/qmbuffer.py sha256=-G0vC5L7FqPF0oBchPEvFgQtdBd_Y0vaheqhYYnem1I 4971
dpamber/qmwater_corr.py sha256=gPM5p46ijVYvW1Il2upbZUoVUDCWFGsuSVJLiVVsVTA 1801
dpamber/read_amber.py sha256=Lg31s42wPzQXwr_l96z7TeCy7PY6cL-IfYBU81thdgk 8697
dpamber/utils.py sha256=D57xY9gHwSLuR-Rc0YBLJFUWwvXNtx8UZf4T4RbpTTs 1738
dpamber-0.4.0.dist-info/METADATA sha256=dQoKBvPv0Na-wQ0DbGYqsb5ANH8pTHxRhv8FyfqE8xg 3084
dpamber-0.4.0.dist-info/WHEEL sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A 92
dpamber-0.4.0.dist-info/entry_points.txt sha256=hoWh3ihpSJv_jUve18uKm_591asuEaM2TlBnjipjOqg 165
dpamber-0.4.0.dist-info/top_level.txt sha256=zkmMCJn15EHJ4TTU4l63Kjd1YukSu8uu0eSmjvoj_SM 8
dpamber-0.4.0.dist-info/RECORD — —

top_level.txt

dpamber

entry_points.txt

[console_scripts]
dpamber = dpamber.cli:run
[dpdata.plugins]
amber_md_qmmm = dpamber.read_amber:AmberMDQMMMFormat
aparam = dpamber.aparam:ep
drdq = dpamber.drdq:ep