An API for the Polarizable Continuum Model
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README.md

DOI Travis CI build status Documentation Status Coverage Status

PCMSolver

An API for the Polarizable Continuum Model. Copyright Roberto Di Remigio, Luca Frediani and contributors

Continuous integration builds

All CI builds are triggered by push events to any branch. Travis CI runs release builds using ccache to speed up compilation.

Ubuntu 14.04 LTS 64-bit with CMake 3.5.1 and Boost 1.54.0 this is the environment offered by Travis CI. Python and Python packages are installed and managed via Pipenv, using the Pipfile and Pipfile.lock files. The following compilers are used:

  1. GCC 4.8, Python 2.7 This build generates both the shared and static libraries, linking executables to the former.
  2. GCC 6.3.0, Python 2.7 This build generates only the static library.
  3. Clang 3.5, GFortran 4.8, Python 3.5 This build generates both the shared and static libraries, linking executables to the former.
  4. GCC 4.8, Python 2.7 This is a debug build generating both the shared and static libraries, linking executables to the former. The build is run with coverage analysis for submission to Codecov.