@Luthaf Luthaf released this Mar 17, 2018 · 169 commits to master since this release

Assets 2

This is a new major iteration of the Chemfiles interface, bringing a lot of interesting changes!

  • License was changed to BSD for easier integration in external code, both commercial and open source.
  • Four new formats are supported (LAMMPS Data, Tinker, MOL2, and Molden), and NetCDF format is now always activated.
  • Chemfiles will now read configuration files in in .chemfilesrc. Atomic types matching given atomic names can be configured.
  • Frame and Atom can now have arbitrary Property storing additional data.
  • As well as a ton of smaller bug fixes and improvement. You can learn about all of them in the CHANGELOG.

Many thanks to @pgbarletta, @lscalfi @frodofine and @g-bauer for their contributions to this release, either in chemfiles or the bindings!

Dec 11, 2017
Use approx_eq in more places
Dec 11, 2017
Allow failures with ICC and PGI
Dec 5, 2017
Release version 0.8.0-rc1

@Luthaf Luthaf released this May 18, 2017 · 451 commits to master since this release

Assets 2

This is a minor update of chemfiles, with no change to the API.

The main changes in this release are:

  • All bonds/angles/dihedrals are now matched by the corresponding selection. Previously, bonds: name(#1) N and name (#2) C and bonds: name(#1) C and name (#2) N would not give the same results.
  • Activate the NetCDF format by default, by including the netcdf library in chemfiles;
  • Improve compilation to a DLL on Windows
  • Handle all possible line ending markers in text formats

The release also contains a few bug fixes for various crashes.

May 17, 2017
Publish docs using Travis deploy
Apr 20, 2017
Fix an invalid access in the operator stack
Fix #79

@Luthaf Luthaf released this Mar 6, 2017 · 451 commits to master since this release

Assets 2

Bug fix release.

Not all dihedrals angles where generated from the list of bonds, this release change the algorithm to make sure all the dihedrals are generated.

@Luthaf Luthaf released this Mar 5, 2017 · 451 commits to master since this release

Assets 2
Release 0.7.2

@Luthaf Luthaf released this Feb 28, 2017 · 451 commits to master since this release

Assets 2

Bugfix release, the LAMMPS molfiles plugins segfaulted after a call to strdup in Fedora 23 & 24. 1af0d5a patches the plugin by manually implementing strdup.