pele-python

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Analyzed 23 days ago. based on code collected 24 days ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 29, 2024 — Jan 29, 2025 Showing page 22 of 113 Search / Filter on:
Removed extra for statement, which resulted in the variable name i being used twice.	Kyle	More...				over 10 years ago
Update _hs_wca_cpp.pyx	Julian Schrenk	More...				over 10 years ago
fix integer type, adapt frozen particle example for consistency	Julian Schrenk	More...				over 10 years ago
remove other hs_wca wrappings	Julian Schrenk	More...				over 10 years ago
change comment scheme	Jacob Stevenson	More...				over 10 years ago
formatting	Julian Schrenk	More...				over 10 years ago
fix None check of frozen atoms dof	Julian Schrenk	More...				over 10 years ago
fix array declaration	Julian Schrenk	More...				over 10 years ago
formatting	Julian Schrenk	More...				over 10 years ago
move more wrapping	Julian Schrenk	More...				over 10 years ago
move wrapping of radii	Julian Schrenk	More...				over 10 years ago
move wrapping of frozen dof array, duplicate wrapping function for size_t	Julian Schrenk	More...				over 10 years ago
move wrapping of reference coords	Julian Schrenk	More...				over 10 years ago
use array_wrap_np for boxvector	Julian Schrenk	More...				over 10 years ago
comparisions to None, formatting	Julian Schrenk	More...				over 10 years ago
Merge remote-tracking branch 'origin/master' into hs_wca_interface	Julian Schrenk	More...				over 10 years ago
added comment	Stefano Martiniani	More...				over 10 years ago
Updated amber.read_amber to read coordinates from inpcrd files into Molecule objects. Also added a new file for converting to and from internal coordinates.	Kyle Sutherland-Cash	More...				over 10 years ago
Added pint package to amber/measure.py for managing units. Not sure we want to add it to a list of dependencies yet.	Kyle Sutherland-Cash	More...				over 10 years ago
Changed Amber Atom comparison to use mass, name and then index. Previously just used index.	Kyle Sutherland-Cash	More...				over 10 years ago
fix typo	Julian Schrenk	More...				over 10 years ago
add wrapping	Julian Schrenk	More...				over 10 years ago
add documentation, add layout	Julian Schrenk	More...				over 10 years ago
added command line compiler flag	Stefano Martiniani	More...				over 10 years ago
added compiler options to setup_with_cmake	Stefano Martiniani	More...				over 10 years ago
Merge branch 'master' of https://github.com/pele-python/pele	Stefano Martiniani	More...				over 10 years ago
Lots of comments	Samuel Niblett	More...				over 10 years ago
Merge pull request #84 from kjs73/cell_dist	Jacob Stevenson	More...				over 10 years ago
formatting	Julian Schrenk	More...				over 10 years ago
formatting	Julian Schrenk	More...				over 10 years ago

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