Published February 15, 2016
| Version 1.6.0
Software
Open
mdtraj: MDTraj 1.6
Authors/Creators
- Robert T. McGibbon1
- Kyle Beauchamp
- Matthew Harrigan1
- Christoph Klein2
- Jason Swails3
- Carlos Hernández1
- Christian Schwantes4
- pfrstg
- Lee-Ping
- Martin K. Scherer5
- TJ Lane1
- Teng Lin6
- Tim Moore
- Joshua Adelman7
- raviramanathan
- ChayaSt
- gkiss
- Hai Nguyen3
- Yutong Zhao1
- Rafal Wiewiora8
- msultan
- John Chodera9
- Andrea Zonca10
- Thomas Peulen
- Quang H11
- Ondrej Marsalek1
- fabian-paul
- Burning-Daylight
- Anton Goloborodko12
- 1. Stanford University
- 2. Vanderbilt University
- 3. Rutgers University
- 4. DeepMile Networks
- 5. CMB group - Free University Berlin
- 6. Schrödinger
- 7. University of Pittsburgh
- 8. Chodera Lab // MSKCC
- 9. Memorial Sloan-Kettering Cancer Center
- 10. San Diego Supercomputer Center
- 11. Pomès Laboratory, Hospital for Sick Children
- 12. MIT
Description
MDTraj 1.6 contains a good mix of bug fixes and enhancements. Some highlights include:
- Improved performance for compute_contacts (#995)
- Improved performance for Topology.select_pairs (#1000)
- Fast random access to xtc and trr files (#1038)
- xyz files support the __len__ attribute (#998)
- segment_id is a new residue attribute (#1002)
- Expose FormatRegistry as a public api (#1039)
- Perform a heuristic check for valid unit cells when reading pdb files (#974)
- pdb file parsing uses the last model CONNECT records for bonds, not the first (#980)
- No longer force all warnings to be emitted (#1013 #1030)
- Always respect the force_overwrite argument in save methods (#878)
- Fix interop with scipy.cluster (#997)
- formats.hdf5.ensure_mode was removed (#990)
Many thanks to our contributors for making this release possible.
Files
mdtraj-1.6.0.zip
Files
(18.5 MB)
| Name | Size | Download all |
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md5:98f482faaddca3ea9c8a5e761b445e6f
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Additional details
Related works
- Is supplement to
- https://github.com/mdtraj/mdtraj/tree/1.6.0 (URL)