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Pull requests: mdtraj/mdtraj

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Pull requests list

feat: deprecate delete_atom_by_index in favour of atom_slice
#2030 opened May 24, 2025 by RobertArbon Loading…
2
Update unitcell to check if unitcell is valid bug geometry For changes or updates to the way geometric values are calculated
#2029 opened May 21, 2025 by jeremyleung521 Loading…
2
add py3dmol visualization to pi stacking
#2020 opened May 5, 2025 by janash Loading…
Port PDBx/mmCIF Reader/Writer from OpenMM to MDTraj
#2004 opened Mar 18, 2025 by cabb99 Loading…
40
Add option for HDF5 openmm reporter to save forces
#1918 opened Aug 21, 2024 by andychenbruce Loading…
2
[DTRTrajectoryFile read_as_traj] read only n_frames
#1892 opened Jun 2, 2024 by OlivierBeq Loading…
8
Disable intrinsics when SIMD is not available
#1884 opened May 11, 2024 by natsukium Loading…
1
Use repeated bonds in PDB CONECT records to increase bond orders
#1848 opened Jan 14, 2024 by nffaruk Loading… 1.10
1
8
[compute_contacts] new option for optarg scheme="backbone", tests added
#1832 opened Nov 14, 2023 by gph82 Loading…
7
Update dcdplugin.c
#1771 opened Mar 15, 2023 by reedharrison Loading… 1.10
15
ProTip! no:milestone will show everything without a milestone.
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