Before compiling GIMIC you need to make sure that you have installed
ideally all of the packages collected in
You need minimum the ones listed below.
* cython * numpy * runtest == 2.2.0
A convenient way to install the packages listed in
is to install the
Anaconda2 (https://www.anaconda.com/distribution/) Python distribution
Then you can simply install all the packages listed in the file
requirements.txt by using:
$ conda install name-of-package
GIMIC requires CMake to configure and build. CMake is invoked via a front-end script called
$ ./setup $ cd build $ make $ make install
To see all available options, run:
$ ./setup --help
Branch “master”:: GIMIC requires CMake to configure and build.:
$ mkdir build $ cd build $ cmake ../ $ make $ make install
Test the installation with:
$ cd build $ make test
Note, some tests may require Valgrind and will fail if this debugger is not available. However, this is no need to worry if all other tests pass.
OpenMP parallelization is available:
$ ./setup --omp
MPI parallelization is in the works.
Installation on Stallo supercomputer¶
$ git clone firstname.lastname@example.org:qmcurrents/gimic.git $ cd gimic $ module load Python/2.7.12-foss-2016b $ module load CMake/3.7.2-foss-2016b $ virtualenv venv $ source venv/bin/activate $ pip install -r requirements.txt $ ./setup $ cd build $ make $ make install
Using BLAS1 and BLAS2 routines¶
With GNU compilers use:
$ ./setup --blas
With Intel compilers and MKL use:
$ ./setup --fc=ifort --cc=icc --cxx=icpc --cmake-options="-D ENABLE_MKL_FLAG=ON"
Installation on a Mac¶
The main problem with installing GIMIC on a Mac is setting the correct paths and force the program to find all libraries. Here we share some recommendations but can not guaratee that GIMIC will for sure work on your Mac. GIMIC has been developed on a Ubuntu/Linux operating system. Note, there are for sure more elegant ways to get GIMIC installed on a Mac. If you figure them out, please share.
Install git and cmake.
Install Anaconda2 then you should be able to install most of the recommended packages listed in “requirements.txt”.
For installing the C++ (gcc) and Fortran (gfortran) compilers you can use Xcode, Brew or MacPorts. You just need to make sure that GIMIC is able to find them. A way to solve this is editing the “.bashrc” file.
Check if you have the following paths in your “.bashrc”. If not add them.
- export PATH=/Users/your_username:/Users/your_username/anaconda/bin:$PATH
- export PATH=/Users/your_username/gimic/build/bin:$PATH
- export PATH=”/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin”