Published January 13, 2020
| Version 0.9.2
Software
Open
chemfiles/chemfiles: Version 0.9.2
Creators
- 1. EPFL
- 2. National University of Quilmes
- 3. Heinrich-Heine-Universität Düsseldorf
- 4. École Normale Supérieure
Description
A new version of chemfiles is here ! Some of the main changes are summarized here, and you can see the full list of changes in the CHANGELOG.
This is a minor release, backward compatible with any code using 0.9.0 or 0.9.1. We suggest you update to this release as soon as possible!
Changes in supported formats- Added read and write support for CML (Chemical Markup Language) files, a XML based format.
- Added a native implementation of XTC reader, replacing the VMD molfile version. The new code should be faster and use less memory.
- Added a native implementation of TRR reader, replacing the VMD molfile version. The new code should be faster and use less memory.
- Remove the ability to read frames from a trajectory that was opened in append mode. This mode is now write only.
- Added a native implementation of XTC writer.
- Added a native implementation of TRR writer.
- Added support for bzip2 (.bz2) compressed files when reading and writing
- When compiling chemfiles as a shared library, the dependencies symbols are now hidden. This should prevent clashes between say chemfiles's zlib and the system zlib.
- Cache sub-selection (the 'name O' in 'is_bonded(#1, name O)'), reducing selection evaluation time by a huge margin.
Files
chemfiles/chemfiles-0.9.2.zip
Files
(7.2 MB)
Name | Size | Download all |
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md5:4e079320dbcf556005f09be29456863c
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7.2 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/chemfiles/chemfiles/tree/0.9.2 (URL)