delphi4py 1.4.0

A python wrapper for the Poisson-Boltzmann Equation solver DelPhi

DelPhi4Py

A python wrapper for the Poisson-Boltzmann Equation solver DelPhi

Dependencies

• python3.5>=
• NumPy>=1.15.0

DelPhi compilation dependencies

• gfortran #7.4.0
• gcc #7.4.0
• g++ #7.4.0
• libgfortran4

Recipe to install GCC and GFortran 7.4

yum install glibc-static libgfortran-static

yum install wget wget http://ftp.gnu.org/gnu/gcc/gcc-7.4.0/gcc-7.4.0.tar.gz tar -xzf gcc-7.4.0.tar.gz cd gcc-7.4.0 ./contrib/download_prerequisites mkdir build cd build ../configure --prefix=/usr/local/gcc-7.4 --enable-languages=fortran --disable-multilib make -j$(nproc) sudo make install export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/gcc-7.4/lib64/

Python specific

for i in 6 7 do python3.$i -m pip install numpy done

for i in 8 9 10 11 do python3.$i -m pip install "setuptools<65" python3.$i -m pip install "numpy<1.26" done

for i in 12 13 do python3.$i -m pip install numpy meson ninja done

Compilation

Before running the compile.sh script please check that the compiler paths exist and correspond to version 7

bash compile.sh

To check for a correct compilation please run the script test.py on delphi4py/example/ and see a "successful exit" message

cd example/; python3 test.py

License

DelPhi4Py itself is distributed under a LGPL-3.0, however, DelPhi is proprietary software. To use DelPhi the user is required to download the DelPhi license here