diff --git a/README.md b/README.md index 46e5cc7..9b5d666 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# About # +# About *FastPCA* is a PCA-calculator programmed in C++11 parallelized with OpenMP. @@ -13,7 +13,7 @@ For bug-reports just open an issue. Happy Computing. -# Licensing # +# Licensing The code is published "AS IS" under the simplified BSD license. For details, please see LICENSE.txt @@ -21,18 +21,31 @@ If you use the code for published works, please cite as - F. Sittel et al., *Principal component analysis on a torus: Theory and application to protein dynamics*, J. Chem. Phys 147, 244101, 2017; DOI:10.1063/1.4998259 +# Installation +This package can be installed with conda via +``` + conda install fastpca -c conda-forge +``` +If conda is not available, it can be compiled as well. -# Compilation # - +# Compilation +Download this repo +``` + git clone https://github.com/moldyn/FastPCA.git +``` +If `gcc > 7.x.x` is used, please use the following branch +``` + git clone --branch fix_gcc8 https://github.com/moldyn/FastPCA.git +``` Create a build-directory in the project root and change into that directory: ``` - # mkdir build - # cd build + mkdir build + cd build ``` Run cmake, based on the underlying project: ``` - # cmake .. + cmake .. ``` Hopefully, everything went right. If not, carefully read the error messages. @@ -41,13 +54,13 @@ Typical errors are missing dependencies... If everything is o.k., run make (on multicore machines, use '-j' to parallelize compilation, e.g. 'make -j 4' for up to four parallel jobs): ``` - # make + make ``` Now, you should find the 'fastca' binary in the 'src' folder. -## Requirements ## +## Requirements * LAPACK * Boost (program_options), min. version 1.49 * cmake, min. version 2.8 - * g++ + * g++ <= 7.x.x (otherwise use [fix_gcc8](../../tree/fix_gcc8) branch)