xtb library is not recognized but downloaded #1
Description
Trying to build this wrapper against the conda-forge xtb distribution currently fails to pickup the installed library. Instead xtb is downloaded and build again:
❯ cmake -B _build -G Ninja -DCMAKE_INSTALL_PREFIX=$PWD/PREFIX -DSCINE_MARCH=""
-- The C compiler identification is GNU 11.1.0
-- The CXX compiler identification is GNU 11.1.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/cc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/c++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- The Fortran compiler identification is GNU 11.1.0
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /usr/bin/gfortran - skipped
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Looking for pthread.h
-- Looking for pthread.h - found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
-- Looking for pthread_create in pthreads
-- Looking for pthread_create in pthreads - not found
-- Looking for pthread_create in pthread
-- Looking for pthread_create in pthread - found
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: /opt/intel/mkl/lib/intel64_lin/libmkl_gf_lp64.so;/opt/intel/mkl/lib/intel64_lin/libmkl_gnu_thread.so;/opt/intel/mkl/lib/intel64_lin/libmkl_core.so;/usr/lib/libgomp.so;-lpthread;-lm;-ldl
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Found LAPACK: /opt/intel/mkl/lib/intel64_lin/libmkl_gf_lp64.so;/opt/intel/mkl/lib/intel64_lin/libmkl_gnu_thread.so;/opt/intel/mkl/lib/intel64_lin/libmkl_core.so;/usr/lib/libgomp.so;-lpthread;-lm;-ldl;-lpthread;-lm;-ldl
-- xtb was not found in your PATH, so it was downloaded.
-- Setting build type to default 'RelWithDebInfo'
-- Scine::UtilsOS found locally at /home/awvwgk/software/opt/conda/envs/scine/lib/cmake/ScineUtilsOS
-- Configuring done
CMake Warning at src/Xtb/CMakeLists.txt:10 (add_library):
Cannot generate a safe runtime search path for target Xtb because files in
some directories may conflict with libraries in implicit directories:
runtime library [libgomp.so.1] in /usr/lib may be hidden by files in:
/home/awvwgk/software/opt/conda/envs/scine/lib
Some of these libraries may not be found correctly.
-- Generating done
-- Build files have been written to: /home/awvwgk/projects/src/git/scine/xtb_wrapper/_build
mamba list
❯ mamba list
# packages in environment at /home/awvwgk/software/opt/conda/envs/scine:
#
# Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 1_gnu conda-forge
boost-cpp 1.74.0 h6cacc03_7 conda-forge
bzip2 1.0.8 h7f98852_4 conda-forge
ca-certificates 2021.10.8 ha878542_0 conda-forge
cereal 1.3.2 hd8ed1ab_0 conda-forge
eigen 3.4.0 h4bd325d_0 conda-forge
icu 69.1 h9c3ff4c_0 conda-forge
ld_impl_linux-64 2.36.1 hea4e1c9_2 conda-forge
libblas 3.9.0 13_linux64_openblas conda-forge
libcblas 3.9.0 13_linux64_openblas conda-forge
libffi 3.4.2 h7f98852_5 conda-forge
libgcc-ng 11.2.0 h1d223b6_14 conda-forge
libgfortran-ng 11.2.0 h69a702a_14 conda-forge
libgfortran5 11.2.0 h5c6108e_14 conda-forge
libgomp 11.2.0 h1d223b6_14 conda-forge
liblapack 3.9.0 13_linux64_openblas conda-forge
libnsl 2.0.0 h7f98852_0 conda-forge
libopenblas 0.3.18 pthreads_h8fe5266_0 conda-forge
libstdcxx-ng 11.2.0 he4da1e4_14 conda-forge
libuuid 2.32.1 h7f98852_1000 conda-forge
libzlib 1.2.11 h166bdaf_1014 conda-forge
lz4-c 1.9.3 h9c3ff4c_1 conda-forge
ncurses 6.3 h27087fc_1 conda-forge
numpy 1.22.3 py310h45f3432_1 conda-forge
openssl 3.0.2 h166bdaf_1 conda-forge
pip 22.0.4 pyhd8ed1ab_0 conda-forge
pkg-config 0.29.2 h36c2ea0_1008 conda-forge
pybind11-abi 4 hd8ed1ab_3 conda-forge
python 3.10.4 h2660328_0_cpython conda-forge
python_abi 3.10 2_cp310 conda-forge
readline 8.1 h46c0cb4_0 conda-forge
scine-core 4.0.0 h6e2fe03_0 conda-forge
scine-sparrow 3.0.0 h108e910_0 conda-forge
scine-utilities-python 4.0.0 py310hdda0239_1 conda-forge
scine-utilsos 4.0.0 hab723ef_0 conda-forge
scipy 1.8.0 py310hea5193d_1 conda-forge
setuptools 62.0.0 py310hff52083_0 conda-forge
sqlite 3.37.1 h4ff8645_0 conda-forge
tk 8.6.12 h27826a3_0 conda-forge
tzdata 2022a h191b570_0 conda-forge
wheel 0.37.1 pyhd8ed1ab_0 conda-forge
xtb 6.4.1 hf06ca72_2 conda-forge
xz 5.2.5 h516909a_1 conda-forge
yaml-cpp 0.6.3 he1b5a44_4 conda-forge
zlib 1.2.11 h166bdaf_1014 conda-forge
zstd 1.5.2 ha95c52a_0 conda-forge
mamba info
❯ mamba info
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active environment : scine
active env location : /home/awvwgk/software/opt/conda/envs/scine
shell level : 2
user config file : /home/awvwgk/.condarc
populated config files : /home/awvwgk/software/opt/conda/.condarc
/home/awvwgk/.condarc
conda version : 4.12.0
conda-build version : not installed
python version : 3.9.12.final.0
virtual packages : __linux=5.10.93=0
__glibc=2.33=0
__unix=0=0
__archspec=1=x86_64
base environment : /home/awvwgk/software/opt/conda (writable)
conda av data dir : /home/awvwgk/software/opt/conda/etc/conda
conda av metadata url : None
channel URLs : https://conda.anaconda.org/conda-forge/linux-64
https://conda.anaconda.org/conda-forge/noarch
package cache : /home/awvwgk/software/opt/conda/pkgs
/home/awvwgk/.conda/pkgs
envs directories : /home/awvwgk/software/opt/conda/envs
/home/awvwgk/.conda/envs
platform : linux-64
user-agent : conda/4.12.0 requests/2.27.1 CPython/3.9.12 Linux/5.10.93-1-MANJARO manjaro/21.2.2 glibc/2.33
UID:GID : 1000:1000
netrc file : None
offline mode : False