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moldyn-nagel authored Aug 10, 2020
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# About #
# About

*FastPCA* is a PCA-calculator programmed in C++11 parallelized with OpenMP.

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Happy Computing.

# Licensing #
# Licensing
The code is published "AS IS" under the simplified BSD license.
For details, please see LICENSE.txt

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.
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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)

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