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michellab / Sire

Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
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Merging devel into master for the 2021.1.0 release #339

Closed lohedges closed 3 years ago

lohedges commented 3 years ago

This is the 2021.1.0 release of Sire. From the CHANGELOG this adds:

    [2021.1.0] Feb 2021 - Added support for multiple combining rules in SOMD
               (@SofiaBariami). Added support for triclinic simulation boxes.
               Convert Ryckaert-Bellememans form dihedral functions from
               GROMACS to Fourier series to allow conversion to AMBER format.
               Updated search functionality to enable searching for objects
               within an arbitrary distance of a point. Fixed PDB2 parser bug
               to ensure that residue names are fixed width. Ensure that
               NUMEXTRA pointer is written so that AMBER topology files can
               be read by tools such as ParmEd. Write NATYP pointer and
               correct number of SOLTY flags. Even though these aren't used,
               incorrect values break external tools, e.g. ParmEd. Added
               support for AMBER TIP5P water topology conversion. Correctly
               flag OPLS style force fields when creating MMDetail object so
               that users can reconstruct OPLS systems written to AMBER format.

I'm creating this release now so that we have a recent package as the base of our conda-forge build. The initial stage recipe requires a url and a sha256, rather than a git_url and git_rev.

This will be merged once the build completes.