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 21 of 113 Search / Filter on:
change test of box to fit pele distance policy	Julian Schrenk	More...				over 10 years ago
apply boxing to periodic, instead of to non-periodic, for non-periodic check that particles are in box	Julian Schrenk	More...				over 10 years ago
add check on boxvector contents, box square format	Julian Schrenk	More...				over 10 years ago
formatting	Julian Schrenk	More...				over 10 years ago
only call put-in-box for periodic distance policy, remove useless comment	Julian Schrenk	More...				over 10 years ago
turn off permutations for plate folding	Jacob Stevenson	More...				over 10 years ago
More updates to testing and visualisation	Samuel Niblett	More...				over 10 years ago
More updates to test routines, including alignment tests and structure visualisation (ongoing)	Samuel Niblett	More...				over 10 years ago
numpydocs -> numpydoc to agree with the name used in the Python Package Index.	Kyle Sutherland-Cash	More...				over 10 years ago
More updated tests	Samuel Niblett	More...				over 10 years ago
Updated test routine	Samuel Niblett	More...				over 10 years ago
add drawing function to plate potential system class	Jacob Stevenson	More...				over 10 years ago
add python test for WCAAtomList	Jacob Stevenson	More...				over 10 years ago
add test for WCAAtomList	Jacob Stevenson	More...				over 10 years ago
add test file for harmonic c++ potential	Jacob Stevenson	More...				over 10 years ago
forgot to update some files	Jacob Stevenson	More...				over 10 years ago
a few updates to plate folding	Jacob Stevenson	More...				over 10 years ago
clean up the plate system class	Jacob Stevenson	More...				over 10 years ago
add pure cpp plate potential	Jacob Stevenson	More...				over 10 years ago
the plate potential compiles	Jacob Stevenson	More...				over 10 years ago
start to make the plate potential a pure c++ potential	Jacob Stevenson	More...				over 10 years ago
the plate folder now seems to be working for tetrahedra	Jacob Stevenson	More...				over 10 years ago
basinhopping keeps track of function evaluations	Jacob Stevenson	More...				over 10 years ago
start to add a system class for folding plates into platonic solids	Jacob Stevenson	More...				over 10 years ago
New system class for OTP molecules with periodic boundary conditions.	Samuel Niblett	More...				over 10 years ago
Added new c++ and python classes to measure distances in periodic boundary conditions during NEB runs. Added a mindist class for periodic rigid body systems (not yet complete).	Samuel Niblett	More...				over 10 years ago
added get_maxstep to optimizer	Stefano Martiniani	More...				over 10 years ago
Merge pull request #86 from kjs73/hs_wca_interface	Jacob Stevenson	More...				over 10 years ago
fix typo	Jacob Stevenson	More...				over 10 years ago
Fixed some incorrect arguments and replaced some things with augmented assignment operators (+=, -=).	Kyle	More...				over 10 years ago

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