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.