AMSPipe worker library

This is a small library implementing the worker side of the AMS pipe protocol. It is MIT licensed and can be incorporated into any code that wants to become an engine for the AMS driver.

Building

The library is written in C++11 and has no dependencies except for the C++ standard library. It can easily be built using CMake:

$ mkdir build
$ cd build
$ cmake -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=ON ..
$ cmake --build .

This will build the (shared) amspipe library, and 3 demo applications that show how it is used from C++, C and Fortran. (The Fortran demo is automatically skipped if no Fortran compiler is found.) The library and its header files can then be installed in the standard way:

$ sudo cmake --install . --prefix=...

This will install the following files into the prefix:

prefix
├── include
│   ├── amspipe.hpp
│   ├── amspipe.h
│   └── amspipe.F90
└── lib
    └── libamspipe.so

Usage

The library can be used from C++, C and Fortran (2008). Check the include and demo directories in this repository. The header files in include contain some description of the API, while the demo applications in demo show how to use it in the respective language. The demo applications a Lennard-Jones potential worker that can communicate with the AMS driver via the AMS pipe protocol. The demo/demo.run script uses the demo applications to perform a geometry optimization of an Ar11 cluster. You can select which language demo to run with the $DEMO_LANGUAGE environment variable:

$ cd demo
$ DEMO_LANGUAGE=cpp ./demo.run
$ DEMO_LANGUAGE=c   ./demo.run
$ DEMO_LANGUAGE=F90 ./demo.run

Note that the amspipe library only contains the C++ and C interfaces. This is because the Fortran module files are compiler dependent, so we can not easily ship the module file along with the library and have it work with whatever Fortran compiler someone is using. The entire Fortran bindings are therefore delivered as source code, to be included and compiled along with the code using them:

! Create the amspipe module:
#include <amspipe.F90>

! Use it in your own code:
program my_amspipe_worker
   use amspipe

   ! ...

end program