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cluster:180 [2019/07/18 11:54] hmeij07 created |
cluster:180 [2019/07/18 12:02] hmeij07 |
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+ | **[[cluster: | ||
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====== OpenStructure ====== | ====== OpenStructure ====== | ||
- | Open-Source Computational Structural Biology Framework | + | Open-Source Computational Structural Biology Framework. "This project aims to provide an open-source, |
- | * v 1.9 | + | * v 1.9 installed |
* https:// | * https:// | ||
* recipe at / | * recipe at / | ||
- | OpenStructure relies on these applications and Python 2.7.15 | + | OpenStructure relies on these applications and Python 2.7.15. All applications including Python need to compiled with --enable-share in the configuration step. A step by step process is listed below. |
< | < | ||
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-- Found FFTW: / | -- Found FFTW: / | ||
-- Found TIFF: / | -- Found TIFF: / | ||
+ | |||
+ | |||
+ | ====== Compilations ====== | ||
+ | |||
+ | Use '' | ||
+ | |||
+ | < | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | export PATH=/ | ||
+ | |||
+ | tar zxvf ../ | ||
+ | cd Python-2.7.15/ | ||
+ | ./configure --prefix=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | python ../ | ||
+ | pip install numpy scipy | ||
+ | |||
+ | wget https:// | ||
+ | ./ | ||
+ | --with-python=/ | ||
+ | --with-python-root=/ | ||
+ | ./b2 install | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | wget http:// | ||
+ | mv ../ | ||
+ | tar zxvf ../ | ||
+ | cd eigen-eigen-b9cd8366d4e8/ | ||
+ | mkdir build | ||
+ | cd build | ||
+ | cmake .. -DCMAKE_INSTALL_PREFIX=/ | ||
+ | make blas | ||
+ | make install | ||
+ | scp -rp ./* / | ||
+ | |||
+ | wget http:// | ||
+ | tar zxvf ../ | ||
+ | cd fftw-3.3.8/ | ||
+ | mkdir -p / | ||
+ | ./configure --enable-shared --enable-single --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | tar zxvf ../ | ||
+ | cd zlib-1.2.11/ | ||
+ | ./configure --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | tar -zxvf ../ | ||
+ | cd libpng-1.6.37/ | ||
+ | ./configure --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | tar xvfz ../ | ||
+ | cd tiff-4.0.9/ | ||
+ | ./configure --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | |||
+ | |||
+ | git clone https:// | ||
+ | cd openstructure-1.9/ | ||
+ | cd / | ||
+ | # fix for boost to find libs | ||
+ | cp -p libboost_python27.a libboost_python.a | ||
+ | cp -p libboost_python27.so.1.68.0 libboost_python.so | ||
+ | |||
+ | rm -f cmakelog; cmake \ | ||
+ | -DCMAKE_INSTALL_PREFIX=/ | ||
+ | -DBOOST_ROOT=/ | ||
+ | | ||
+ | -DEIGEN3_INCLUDE_DIR=/ | ||
+ | -DFFTW_LIBRARY=/ | ||
+ | -DFFTW_INCLUDE_DIR=/ | ||
+ | -DZLIB_LIBRARY=/ | ||
+ | -DZLIB_INCLUDE_DIR=/ | ||
+ | | ||
+ | | ||
+ | -DTIFF_LIBRARY=/ | ||
+ | -DTIFF_INCLUDE_DIR=/ | ||
+ | -DENABLE_GUI=OFF -DENABLE_GFX=OFF -DENABLE_INFO=OFF \ | ||
+ | -DUSE_NUMPY=ON -DENABLE_MM=OFF \ | ||
+ | -DENABLE_STATIC=OFF | tee cmake.log | ||
+ | |||
+ | make | ||
+ | make install | ||
+ | # [100%] Built target actions | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | </ | ||
+ | |||
# setup the environment | # setup the environment | ||
- | `egrep ^export / | + | egrep ^export / |
ost --help | ost --help |