gpaw_siteconfig.py

#!/usr/bin/env python
# CiderPress: Machine-learning based density functional theory calculations
# Copyright (C) 2024 The President and Fellows of Harvard College
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program.  If not, see <https://www.gnu.org/licenses/>
#
# Author: Kyle Bystrom <kylebystrom@gmail.com>
#

import os


scalapack = True
mklpath = os.environ['CONDA_PREFIX']
omppath = os.environ['CONDA_PREFIX']

mpi = True
fftw = True
compiler = 'mpicc'

libraries = ['fftw3', 'fftw3_omp', 'xc', 'mpi', 'mkl_blacs_openmpi_lp64', 'mkl_scalapack_lp64', 'mkl_intel_lp64', 'mkl_intel_thread', 'mkl_intel_thread', 'mkl_core', 'iomp5', 'pthread']
library_dirs += [f'{omppath}/lib', f'{mklpath}/lib', f'{mklpath}/lib/intel64']
include_dirs += [f'{omppath}/include', f'{mklpath}/include']
# might need to include /usr/include if your compilers are not from conda
# include_dirs += ['/usr/include', f'{omppath}/include', f'{mklpath}/include']

extra_compile_args += ['-O3', '-std=c99', '-w', '-m64']

define_macros += [
    ('GPAW_NO_UNDERSCORE_CBLACS', '1'),
    ('GPAW_NO_UNDERSCORE_CSCALAPACK', '1'),
    ('GPAW_NO_UNDERSCORE_SCALAPACK', '1'),
]