GitLab

Fix segfaults in GCC when using the C-API

'const char*' by passing it straight to the std::string constructor rather than
through a reinterpret_cast.  This solves segfaults when trying to use the OpenMM
C-API (which is auto-generated from the generate*Wrappers.py scripts) when used
with gcc/g++.  clang and clang++ seem to accept this (perhaps why it was not
caught before).

After these changes, the OpenMM-Tinker binding works again with the current git
version of OpenMM.

Forgotten zinc

Added catch for zinc.

Added catch for zinc.

Add build status (travis) to readme.md

[WIP] Travis CI yml

Static build

Improve usability of salt concentration in Amber custom GB forces

Fix bug in _is_string

Fix case when OBC2 GB model is used and the salt concentration is non-zero. When
the salt concentration is non-zero, the customgbforces implementation has to be
used (since the native kernel does not support salt concentrations).  However,
since the native kernel runs ~2x faster on CUDA (and most likely far more
efficiently on CPU and Reference, most likely), it is worth continuing to use
the native kernel when possible.

implicitSolventKappa is provided it will be used. Otherwise,
implicitSolventSaltConc will be used to compute kappa from the solvent
dielectric constant and simulation temperature.

In order to provide a target temperature, an optional 'temperature' parameter
had to be added to the function call. The docstring makes it clear that
temperature is only used for the salt concentration -> debye length conversion.

to 4 -- this would be a SyntaxError in Python3).

Fixed a crash caused by a change to initialization order

Prevent trying to use the CPU OpenCL device on OS X

Fixed a compilation error

Parallelized the initialization of positions and forces in the CPU platform

Parallelized the computation of torsions with CPU platform

Fixed errors in wrapper generation when using Visual Studio 2010

added ls /OpenMM/include to see what is happening with that