Installation

Warning

If you are using gfortran, the version should be at least 9.4.0

Depending on your build-system of choice (make, cmake, or pip), the steps to compile pARTn are as follows:

Clone the artn-plugin project:

git clone https://gitlab.com/mammasmias/artn-plugin.git

Using make

Before compiling, run the ./configure script:

cd /path/to/artn-plugin
./configure

To configure pARTn for a specific engine, give two arguments to configure; the flag --with-<engine>, and a valid path to the engine code <ENGINE>_PATH=:

./configure    --with-<engine>    <ENGINE>_PATH=....

For example with qe and/or lammps:

## configuring for Quantum Espresso as the engine:
./configure --with-qe QE_PATH=/path/to/Q-E

## for lammps:
./configure --with-lammps LAMMPS_PATH=/path/to/lammps

## for QE and lammps together:
./configure --with-qe QE_PATH=/path/to/Q-E --with-lammps LAMMPS_PATH=/path/to/lammps

The configure script will check if the given engine is properly configured, and ready to link with pARTn.

Upon successful configuration, the file make.inc is written. The instructions about what to do next will be printed on screen under the line:
```
#>> execute the following commands to complete pARTn compilation:
```

Using cmake

Create and configure your build directory (insert <my_builddir>):

cd /path/to/artn-plugin
cmake -B <my_builddir>

To configure pARTn for a specific engine, define two arguments for cmake; the flag -D WITH_<ENGINE>=yes, and -D <ENGINE>_PATH= the absolute path to the engine code/build directory:

cmake -B <my_builddir>    -D WITH_<ENGINE>=yes   -D <ENGINE>_PATH=....

For example with qe and/or lammps:

## configuring for Quantum Espresso as the engine:
cmake -B mybuild -DWITH_QE=yes -DQE_PATH=/path/to/qe

## for lammps:
cmake -B mybuild -DWITH_LAMMPS=yes -DLAMMPS_PATH=/path/to/lammps

## for QE and lammps together:
cmake -B mybuild \
             -DWITH_QE=yes     -DQE_PATH=/path/to/qe \
             -DWITH_LAMMPS=yes -DLAMMPS_PATH=/path/to/lammps

This step will check if the given engine is properly configured, and ready to link with pARTn.

Warning

Compilation with cmake and VASP engine is currently not supported.

Upon successful configuration, compile with:
```
cmake --build <my_builddir>
```

Note

The base dependency requirement are lapack/blas and cmake. If building for lammps this also require MPI.

On linux (e.g. ubuntu), you might install:

sudo apt install libopenblas-dev liblapack-dev cmake libopenmpi-dev openmpi-bin

On MacOS (with brew), (additionaly require GCC for gfortran (or an other fortran compiler (not tested)))

brew install gcc
brew install openblas cmake open-mpi

Note

CMake auto-select compilers from available ones, to set the compilers manualy set at the configure step:

# Generic example
cmake -B <my_builddir> -DCMAKE_C_COMPILER=/path/to/CCompiler \
                       -DCMAKE_CXX_COMPILER=/path/to/CXXCompiler \
                       -DCMAKE_Fortran_COMPILER=/path/to/FCompiler

# for GNU compilers
cmake -B <my_builddir> -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran
# for IntelLLVM compilers
cmake -B <my_builddir> -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx

Note

For MacOS

On MacOS, by default, CMake tends to pick the AppleClang compilers mixed with the Fortran compiler of an other family (there is no Fortran AppleClang compiler on MacOS). This can create linking problems. If you enconter problems, set the compilers so they are all of the same family. Although right now, it works with mixed family compilers (AppleClang C/CXX with GNU Fortran).

export GCC=$(brew --prefix gcc)/bin
# example for GCC 15
cmake -B <my_builddir> -DCMAKE_Fortran_COMPILER=$GCC/gfortran-15 -DCMAKE_C_COMPILER=$GCC/gcc-15 -DCMAKE_CXX_COMPILER=$GCC/g++-15

using pip

To install just the python module pypARTn, you can install it with pip by:

pip install .

Note

This will compile pARTn with no engine interface.

Installation

More details: