imorozzov / GridMD

C++ class library intended for constructing simulation applications and running them in distributed environments
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GridMD

Overview

GridMD is the C++ class library intended to help developers to quickly build molecular dynamics or Monte-Carlo simulation programs and to run them in the distributed environment.

GridMD library is free software. The full licence is available in the file /gridmd/doc/gridmd_license.txt

Home project web page: http://gridmd.sourceforge.net/

File structure

/-gridmd                  Main directory for the library source files
  |-doc                   Documentation and licences
    |-gridmd_license.txt  GridMD library license
    |-wx_license.txt      Supplementary wxWindows library licence
    |-jobmngr_en.pdf      Manual for the Job Manager component
      |-html                Documentation for the entire GridMD library
  |-include               Main GridMD include files
  |-src                   Main GridMD source files
|-cmake                   CMake related files
  |-Modules               CMake modules
|-ivutils
  |-include               Additional utility include files
  |-src                   Additional utility source files

|-examples                Sample GridMD applications
  |-pbs_job_manager       Examples for the PBS Job Manager
  |-simple_workflow       Examples for the workflow scenarios
|-wxint                   Headers (interface) to use wxWidgets library

How to build

Dependencies

CMake Options

Option Type Meaning Default
USE_LIBSSH bool Use libssh :heavy_check_mark:
USE_LIBSSH2 bool Use libssh2 :heavy_multiplication_x:
WITH_XML bool Enable XML support via libxml2 :heavy_check_mark:
USE_WXWIDGETS bool Enable WxWidgets implementation. If not set, fall back to compiled Boost :heavy_multiplication_x:
BUILD_SHARED bool Build as shared library :heavy_check_mark:
BUILD_EXAMPLES|bool|Build examples from examples directory :heavy_check_mark:
BOOST_ROOT directory Boost root Empty
BOOST_LIBRARYDIR directory Directory with built Boost libraries (if wxWidgets is disabled) Empty
wxWidgets_LIB_DIR directory Directory with built WxWidgets base library Empty
wxWidgets_ROOT_DIR directory WxWidgets root Empty
SSH_LIBRARY file Path to libssh library Empty
LIBSSH_INCLUDE_DIR directory Path to libssh includes Empty
LIBSSH2_LIBRARY file Path to libssh2 library Empty
LIBSSH2_INCLUDE_DIR directory Path to libssh2 includes Empty
LIBXML2_INCLUDE_DIR directory Path to libxml ibcludes Empty
LIBXML2_LIBRARIES file Path to libxml2 library (file) Empty
ICONV_INCLUDE_DIR directory Path to iconv includes Empty
ICONV_LIBRARIES file Path to iconv library Empty

If you are on UNIX, CMake should find the libraries in system paths. Otherwise you might set them appropriately.

Example Windows configuration (Microsoft Visual Studio 2015)

cmake-gui