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Published January 13, 2020 | Version 0.9.2
Software Open

chemfiles/chemfiles: Version 0.9.2

  • 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
Other improvements
  • 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)

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md5:4e079320dbcf556005f09be29456863c
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Additional details

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