An API for the Polarizable Continuum Model
C++ Fortran CMake C Python Shell Pascal
Latest commit 5d7ac75 Feb 16, 2017 @robertodr robertodr Bump version to 1.1.9
Permalink
Failed to load latest commit information.
.githooks Additional attributes in .gitattributes do not interfece with the lic… Dec 1, 2016
api Fix generation of faulty static library Feb 5, 2017
cmake Update Eigen to 3.3.2 Feb 16, 2017
doc Bump version to 1.1.9 Feb 16, 2017
examples Tests for input in place. It's time to document the input... Sep 29, 2014
external Update Eigen to 3.3.2 Feb 16, 2017
include Fix generation of faulty static library Feb 5, 2017
src Reduce build times when modifying Factory.hpp Feb 16, 2017
tests Fix code bloat in Factory Method implementation and usage Feb 16, 2017
tools Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
.appveyor.yml Allowed failures on Travis CI and license maintainer script Dec 1, 2016
.clang-format Fix generation of faulty static library Feb 5, 2017
.gitattributes Fix generation of faulty static library Feb 5, 2017
.gitignore Refactor bar charts update Sep 24, 2015
.gitlab-ci.yml Try removing sudo from commands... Sep 23, 2015
.magnum.yml Fix generation of faulty static library Feb 5, 2017
.mailmap Add .mailmap file and pre-commit hooks Dec 1, 2016
.pcmsolver-travis.yml Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
.travis.yml Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
CHANGELOG.md Bump version to 1.1.9 Feb 16, 2017
CMakeLists.txt Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
CONTRIBUTING.md Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
CTestConfig.cmake Change the way bar charts are obtained Sep 25, 2015
ISSUE_TEMPLATE.md Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
LICENSE Rectify LICENSE file Sep 20, 2016
PULL_REQUEST_TEMPLATE.md Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017
README.md Bump version to 1.1.9 Feb 16, 2017
TODO Refactor output subroutine in pedra_print to remove gotos Oct 27, 2014
setup.py Modifications to export PCMSolver as a proper CMake target (#38) Feb 15, 2017

README.md

DOI Travis CI build status Magnum CI build status Documentation Status Coverage Status Coverity Scan Build

PCMSolver

An API for the Polarizable Continuum Model.

Primary test environments

All builds force custom build of the needed Boost libraries, except when stated otherwise.

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. Magnum CI runs debug builds. The outcome of the CI builds is deployed to the build dashboard

  • Ubuntu 12.04 LTS 64-bit. GCC 4.6, Python 2.7.3, CMake 3.4.2 This is the environment offered by Magnum CI
  • Ubuntu 12.04 LTS 64-bit with CMake 3.3.2 and Boost 1.55.0 this is the environment offered by Travis CI pulling in various PPA. Python and Python packages are installed and managed via Conda within an environment defined in the .pcmsolver-travis.yml file. The following compilers are used:

    1. GCC 4.6, Python 2.7
    2. GCC 4.7, Python 3.5
    3. GCC 4.8, Python 2.7
    4. GCC 4.9, Python 3.5
    5. GCC 5.1, Python 2.7, with and without coverage analysis
    6. Clang 3.5, GFortran 4.6, Python 2.7
    7. Clang 3.6, GFortran 4.6, Python 3.5
    8. Clang 3.7, GFortran 4.6, Python 2.7
    9. Clang 3.8, GFortran 4.6, Python 3.5
  • Mac OS X 10.11 with CMake 3.6.2 and Boost 1.61.0 this is the environment offered by Travis CI with their Xcode 7.3.1 image. The following compilers are used:

    1. Apple LLVM 7.3.0, GFortran 4.8.5, Python 2.7
    2. GCC 4.8.5, Python 2.7
    3. Apple LLVM 7.3.0, GFortran 4.9.3, Python 3.5
    4. GCC 4.9.3, Python 3.5
    5. Apple LLVM 7.3.0, GFortran 5.4.0, Python 2.7
    6. GCC 5.4.0, Python 2.7
    7. Apple LLVM 7.3.0, GFortran 6.2.0, Python 3.5
    8. GCC 6.2.0, Python 3.5

The build needed for submission to Coverity scan is triggered by pushes to the coverity_scan branch. It is run on Ubuntu 12.04 LTS 64-bit with Python 2.7, CMake 3.3.2 and Boost 1.55.0 this is the environment offered by Travis CI pulling in various PPA. GCC 5.1 is used, in debug mode.

Nightly builds

OUTDATED INFORMATION

  • CentOS 6.6. Intel 12.1.2, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. Intel 13.0, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. Intel 13.4, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. Intel 14.0, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. Intel 15.0, Python 2.7.9, CMake 3.2.2. Uses Boost 1.58.0
  • CentOS 6.6. GCC 4.4.7, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. GCC 4.7.2, Python 2.7.3, CMake 3.1.0
  • CentOS 6.6. GCC 4.9.1, Python 2.7.3, CMake 3.1.0
  • OS X 10.10.5 Yosemite. LLVM 7.0.0 , GFortran 5.2.0, Python 2.7.10, CMake 3.3.2 Uses Boost 1.58.0 from the Homebrew repositories.