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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.
Atomcan now have arbitrary
Propertystoring additional data.
- As well as a ton of smaller bug fixes and improvement. You can learn about all of them in the CHANGELOG.
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) Cand
bonds: name(#1) C and name (#2) Nwould 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.
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.
Bugfix release, the LAMMPS molfiles plugins segfaulted after a call to
strdup in Fedora 23 & 24. 1af0d5a patches the plugin by manually implementing