APBS 1.4.2.0 (2016-01)¶
Binary builds¶
Binary releases may be found on GitHub and on SourceForge.
New features¶
- Poisson-Boltzmann Semi-Analytical Method (PB-SAM) packaged and build with APBS.
- New Geometric flow API and improvements: https://github.com/Electrostatics/apbs-pdb2pqr/issues/235
- Support for BinaryDX file format: https://github.com/Electrostatics/apbs-pdb2pqr/issues/216
- SOR solver added for mg-auot input file option.
- DXMath improvements https://github.com/Electrostatics/apbs-pdb2pqr/issues/168 and https://github.com/Electrostatics/apbs-pdb2pqr/issues/216
- Test suite improvements:
- APBS build in Travis-CI
- Geometric Flow test added.
- Protein RNA test enabled https://github.com/Electrostatics/apbs-pdb2pqr/issues/149
- Intermediate result testing https://github.com/Electrostatics/apbs-pdb2pqr/issues/64
- Example READMEs converted to markdown and updated with latest results.
Bug fixes¶
- OpenMPI (mg-para) functionality restored: https://github.com/Electrostatics/apbs-pdb2pqr/issues/190
- Fized parsing PQR files that contained records other than ATOM and HETATM: https://github.com/Electrostatics/apbs-pdb2pqr/issues/77 and https://github.com/Electrostatics/apbs-pdb2pqr/issues/214
- Geometrix Flow boundary indexing bug fixed.
- Build fixes:
- Out of source CMake build are again working.
- Python library may be built: https://github.com/Electrostatics/apbs-pdb2pqr/issues/372
- CentOS 5 binary builds for glibc compability.
- Pull requests merged.
- Removed irrelevant warning messages: https://github.com/Electrostatics/apbs-pdb2pqr/issues/378
Notes¶
- The following packages are treated as submodules in APBS:
- Geometric Flow has been moved to its own repository: https://github.com/Electrostatics/geoflow_c/
- FETk has been cloned: https://github.com/Electrostatics/FETK/
- PB-SAM lives here: https://github.com/Electrostatics/PB-SAM/
- Added chat feature for users.
Known bugs¶
- Travis-CI Linux builds are breaking because Geometric Flow relies on C++11 and Travis boxen have an old GCC that does not support C++11. This is also an issue for CentOS 5.
- BEM is temporarily disabled due to build issues.
- Geometric Flow build is currently broken on Windows using Visual Studio.