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

Boost headers
Either
- Boost libraries filesystem, regex, system, timer (default) OR
- WxWidgets base library*
libssh (default) or libssh2
libxml2 with iconv (optional, enabled by default)

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

imorozzov / GridMD