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After fudging around with the makefile (the one I've used is appended at the end of the post; for some reason I could not get Intel to work even though I run an Intel macOS), I've been able to successfully compile the n2p2 in a Conda environment to use with the pynnp calculator using the following install commands:
export CFLAGS=-isysroot/opt/MacOSX10.10.sdk/
export LDFLAGS=-L/opt/MacOSX10.10.sdk/usr/lib
cd src
make -j 8 all COMP=gnu
cd pynnp
make all COMP=gnu
pip install -e .
However, it seems this "all" does not cover the LAMMPS NNP interface. I tried to install it with the easy route, but I get a weird error:
It seems that the copy command is only getting one argument, perhaps because the interfaces keyword is empty..? Any idea what this could be about?
Here's my makefile.gnu:
#!/bin/make -f
###############################################################################
# EXTERNAL LIBRARY PATHS
###############################################################################
# Enter here paths to GSL or EIGEN if they are not in your standard include
# path. DO NOT completely remove the entry, leave at least "./".
PROJECT_GSL=${HOME}/miniconda3/envs/ase-n2p2/include/gsl/
PROJECT_EIGEN=${HOME}/miniconda3/envs/ase-n2p2/include/eigen3/
###############################################################################
# COMPILERS AND FLAGS
###############################################################################
PROJECT_CC=clang++
PROJECT_MPICC=mpicc
# OpenMP parallelization is disabled by default, add flag "-fopenmp" to enable.
PROJECT_CFLAGS=-lstdc++ -O3 -march=native -std=c++11 -isysroot/opt/MacOSX10.10.sdk/ -target x86_64-apple-darwin
PROJECT_CFLAGS_MPI=-Wno-long-long
PROJECT_LDFLAGS=-L/opt/MacOSX10.10.sdk/usr/lib
PROJECT_DEBUG=-g -pedantic-errors -Wall -Wextra
PROJECT_TEST=--coverage -fno-default-inline -fno-inline -fno-inline-small-functions -fno-elide-constructors
PROJECT_AR=ar
PROJECT_ARFLAGS=-rcsv
PROJECT_CFLAGS_BLAS=
PROJECT_LDFLAGS_BLAS=-lblas -lgsl -lgslcblas
The text was updated successfully, but these errors were encountered:
After fudging around with the makefile (the one I've used is appended at the end of the post; for some reason I could not get Intel to work even though I run an Intel macOS), I've been able to successfully compile the n2p2 in a Conda environment to use with the pynnp calculator using the following install commands:
However, it seems this "all" does not cover the LAMMPS NNP interface. I tried to install it with the easy route, but I get a weird error:
It seems that the copy command is only getting one argument, perhaps because the interfaces keyword is empty..? Any idea what this could be about?
Here's my
makefile.gnu
:The text was updated successfully, but these errors were encountered: