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car-fep

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1.1.1 car_fep-1.1.1-py3-none-any.whl

Wheel Details

Project: car-fep
Version: 1.1.1
Filename: car_fep-1.1.1-py3-none-any.whl
Download: [link]
Size: 59667
MD5: dc0f1e9dde22e7a13ff54ec85d06c719
SHA256: 2015f2f8bffe942b97010b0ae4dc736e43d9ece3882738d774c6a9e76e9203d4
Uploaded: 2025-01-09 03:04:30 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: car-fep
Version: 1.1.1
Summary: Convergence-adaptive roundtrip enhanced sampling toolkits
Author: Zhe Li, Yufen Yao, Runduo Liu
Author-Email: lizhe5[at]mail.sysu.edu.cn
Home-Page: https://github.com/ZheLi-Lab/The_CAR_enhanced_adaptive_sampling_method
Platform: linux
Requires-Python: >=3.9,<3.10
Requires-Dist: numpy (==1.22.4)
Requires-Dist: pandas (==1.4.4)
Requires-Dist: parse (==1.19)
Requires-Dist: matplotlib (==3.8)
Requires-Dist: seaborn (==0.12.0)
Requires-Dist: openpyxl (==3.0.10)
Requires-Dist: scipy (==1.9.1)
Requires-Dist: pymbar (==3.1)
Requires-Dist: alchemlyb (==1.0)
Requires-Dist: jinja2 (==3.1)
License-File: LICENSE
[No description]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (74.1.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
car/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/main.py sha256=cr9pYZ6A77f_kllIFmcGLCmlkUv0kbRQT_d8tQnDbBM 3663
car/utils/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/utils/car_converge_control.py sha256=_6XDzK9uw-lgI040FXzFsqsPeyb4ihWTl1YfwJdFdyM 13875
car/utils/lambda_related_data_convert.py sha256=bnuvLbLhop4aHqZnE5muPYOAgWRFyNdylibOO2HFWOI 5832
car/utils/md_run_module.py sha256=8DDRz6DCB0Zla2BLwN0K-9lZdYKUI_7pZ9WEznTXjzk 24038
car/utils/analysis_module/FE_cal_convergence.py sha256=3K3GC32mBvEE_EpZJc3bsuKaD82Cfn6x5LjmG0KWN18 69283
car/utils/analysis_module/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/utils/analysis_module/plotting.py sha256=5K3DNEh-jbap2FCGSoYxmQcMssp9G90VK3tPuD6nnAw 11307
car/utils/analysis_module/resample.py sha256=mRGXCxjI_9mjHv8TPYct_wT2UhXdgIqwbnr0RqVWDic 2879
car/utils/analysis_module/segment_analyse.py sha256=jrPllqLvufi0qklQ9mo42JglliTbVlRdZj6sTV6OWbM 23916
car/utils/analysis_module/segment_related_tools.py sha256=41lpcHzKaFDET62Fb3ZD6kBvO2nXtKSDXY73xLHncT0 25378
car/utils/input_parser/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/utils/input_parser/input_file_parser.py sha256=Otbmujo95PLMLYE_x9WMWdqsuFtbyocmHKvtI3ZeS5s 5604
car/utils/input_temp/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/utils/out_parser/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
car/utils/out_parser/re_func.py sha256=4wDEZMRMHbHj71gssFuhjuz0I4HBYF9o-1VKsCivJPY 1284
car/utils/out_parser/read_amber_out.py sha256=eY9UNSXNSWjgMEl0oppMcrfCALon5k6HQcQtSjgbBP4 16965
car/utils/out_parser/read_gmx_out.py sha256=mWm2oBd24l2FQl411n5lIIm6l02tW4euKuzEisAag60 22452
car/utils/out_parser/read_openmm_out.py sha256=EOH7FF5iYPxjnnRZrOsyCXnRVaQzoON16w3QuQ84iRw 3721
car_fep-1.1.1.dist-info/LICENSE sha256=J-pHzOeh6HiAu56RHQ7oqKAJmVud_U9Z7NGQDLDcfBE 3937
car_fep-1.1.1.dist-info/METADATA sha256=W210oUp0A6SLQOv6n2jEUTXJM0VMLBqhWJb5yNp20ic 635
car_fep-1.1.1.dist-info/WHEEL sha256=cVxcB9AmuTcXqmwrtPhNK88dr7IR_b6qagTj0UvIEbY 91
car_fep-1.1.1.dist-info/entry_points.txt sha256=wMaDY8K7UXRvr8nVr8cGJeWW9A7GcYJIvw7DYLanOjE 42
car_fep-1.1.1.dist-info/top_level.txt sha256=81qycPRZV_bGVlau_Lw355mtGetFQhji8ua_TNiGOOU 4
car_fep-1.1.1.dist-info/RECORD — —

top_level.txt

car

entry_points.txt

[console_scripts]
run-car = car.main:main