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Pull requests list

minor changes to MD code & its documentation
#81 by shinkle-lanl was merged Jun 24, 2024 Loading…
fix imports issue causing error when building docs
#80 by shinkle-lanl was merged Jun 24, 2024 Loading…
update docstring format in molecular_dynamics/md.py for compatibility with sphinx
#79 by shinkle-lanl was merged Jun 24, 2024 Loading…
06102024 add optimizer/ with batch FIRE algorithm implemented with py…
#78 by amateurcat was merged Jun 10, 2024 Loading…
1
add documentation for new md code
#77 by shinkle-lanl was merged Jun 6, 2024 Loading…
add documentation for new md code
#76 by shinkle-lanl was merged Jun 6, 2024 Loading…
update documentation
#75 by shinkle-lanl was closed Jun 6, 2024 Loading…
fix coordinate wrapping issue
#73 by shinkle-lanl was merged Jun 4, 2024 Loading…
Add custom MD driver and improve pairfinder memory performance
#71 by shinkle-lanl was merged Jun 5, 2024 Loading…
2
Added write_h5 function
#70 by bnebgen-LANL was merged Apr 30, 2024 Loading…
Ensemble creation feature
#68 by lubbersnick was merged Apr 13, 2024 Loading…
energy initialization
#66 by shinkle-lanl was merged Apr 10, 2024 Loading…
remove need for backwards compatibility operation in feature nodes
#65 by lubbersnick was merged Apr 9, 2024 Loading…
Deploy versioneer 0.29
#64 by lubbersnick was merged Apr 10, 2024 Loading…
1
add weights for loss functions
#63 by lubbersnick was merged Apr 8, 2024 Loading…
add features and example for using them
#62 by lubbersnick was merged Apr 5, 2024 Loading…
Updated Cusp Regularization
#59 by sakibmatin was merged Apr 9, 2024 Loading…
6
Add timeplot scaling setting
#58 by shinkle-lanl was merged Jan 30, 2024 Loading…
1
Update version in docs
#57 by shinkle-lanl was merged Jan 22, 2024 Loading…
For updating to python 3.9
#56 by lubbersnick was merged Jan 23, 2024 Loading…
1
2
Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes
#53 by shinkle-lanl was merged Jan 16, 2024 Loading…
1
Fix vecmag class from earlier modification
#52 by bnebgen-LANL was merged Jan 8, 2024 Loading…
Added feature for saving checkpoint every certain epochs
#51 by peterli3819 was merged Dec 20, 2023 Loading…
1
Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs
#50 by shinkle-lanl was merged Dec 11, 2023 Loading…
5
Allow ASE dbs with not all same entries.
#49 by mgt16-LANL was merged Dec 11, 2023 Loading…
1
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