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A conda-smithy repository for xtb.

License: BSD 3-Clause "New" or "Revised" License

Shell 100.00%

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xtb-feedstock's Issues

OpenMP warning

Issue:

When attempting to run frequency calculations i.e. xtb blah.xyz -hess I get the follow error in an infinite loop.

The xtb package was installed into a fresh conda environment (conda install xtb). Thanks in advance.

AS Warning : Detect OpenMP Loop and this application may hang. Please rebuild the library with USE_OPENMP=1 option.

Environment (conda list):

$ conda list
# packages in environment at /SFS/user/bm/adpressa/anaconda3/envs/xtb:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       0_gnu    conda-forge
ca-certificates           2020.6.20            hecda079_0    conda-forge
cairo                     1.16.0            h3fc0475_1004    conda-forge
certifi                   2020.6.20        py38h32f6830_0    conda-forge
fontconfig                2.13.1            h1056068_1002    conda-forge
freetype                  2.10.2               he06d7ca_0    conda-forge
gettext                   0.19.8.1          hc5be6a0_1002    conda-forge
glib                      2.65.0               h6f030ca_0    conda-forge
icu                       67.1                 he1b5a44_0    conda-forge
ld_impl_linux-64          2.34                 h53a641e_5    conda-forge
libblas                   3.8.0               14_openblas    conda-forge
libffi                    3.2.1             he1b5a44_1007    conda-forge
libgcc-ng                 9.2.0                h24d8f2e_2    conda-forge
libgfortran-ng            7.5.0                hdf63c60_6    conda-forge
libgomp                   9.2.0                h24d8f2e_2    conda-forge
libiconv                  1.15              h516909a_1006    conda-forge
liblapack                 3.8.0               14_openblas    conda-forge
libopenblas               0.3.7                h5ec1e0e_6    conda-forge
libpng                    1.6.37               hed695b0_1    conda-forge
libstdcxx-ng              9.2.0                hdf63c60_2    conda-forge
libuuid                   2.32.1            h14c3975_1000    conda-forge
libxcb                    1.13              h14c3975_1002    conda-forge
libxml2                   2.9.10               h72b56ed_1    conda-forge
ncurses                   6.1               hf484d3e_1002    conda-forge
openbabel                 3.1.1            py38hf4b5c11_0    conda-forge
openssl                   1.1.1g               h516909a_0    conda-forge
pcre                      8.44                 he1b5a44_0    conda-forge
pip                       20.1.1                     py_1    conda-forge
pixman                    0.38.0            h516909a_1003    conda-forge
pthread-stubs             0.4               h14c3975_1001    conda-forge
python                    3.8.3           cpython_he5300dc_0    conda-forge
python_abi                3.8                      1_cp38    conda-forge
readline                  8.0                  hf8c457e_0    conda-forge
setuptools                47.3.1           py38h32f6830_0    conda-forge
sqlite                    3.30.1               hcee41ef_0    conda-forge
tk                        8.6.10               hed695b0_0    conda-forge
wheel                     0.34.2                     py_1    conda-forge
xorg-kbproto              1.0.7             h14c3975_1002    conda-forge
xorg-libice               1.0.10               h516909a_0    conda-forge
xorg-libsm                1.2.3             h84519dc_1000    conda-forge
xorg-libx11               1.6.9                h516909a_0    conda-forge
xorg-libxau               1.0.9                h14c3975_0    conda-forge
xorg-libxdmcp             1.1.3                h516909a_0    conda-forge
xorg-libxext              1.3.4                h516909a_0    conda-forge
xorg-libxrender           0.9.10            h516909a_1002    conda-forge
xorg-renderproto          0.11.1            h14c3975_1002    conda-forge
xorg-xextproto            7.3.0             h14c3975_1002    conda-forge
xorg-xproto               7.0.31            h14c3975_1007    conda-forge
xtb                       6.3.1                h323e27b_0    conda-forge
xz                        5.2.5                h516909a_0    conda-forge
zlib                      1.2.11            h516909a_1006    conda-forge

Details about conda and system ( conda info ):

conda info

     active environment : xtb
    active env location : /SFS/user/bm/adpressa/anaconda3/envs/xtb
            shell level : 2
       user config file : /SFS/user/bm/adpressa/.condarc
 populated config files : /SFS/user/bm/adpressa/.condarc
          conda version : 4.8.3
    conda-build version : 3.18.9
         python version : 3.7.4.final.0
       virtual packages : __cuda=10.2
                          __glibc=2.17
       base environment : /SFS/user/bm/adpressa/anaconda3  (writable)
           channel URLs : https://conda.anaconda.org/conda-forge/linux-64
                          https://conda.anaconda.org/conda-forge/noarch
                          https://repo.anaconda.com/pkgs/main/linux-64
                          https://repo.anaconda.com/pkgs/main/noarch
                          https://repo.anaconda.com/pkgs/r/linux-64
                          https://repo.anaconda.com/pkgs/r/noarch
          package cache : /SFS/user/bm/adpressa/anaconda3/pkgs
                          /SFS/user/bm/adpressa/.conda/pkgs
       envs directories : /SFS/user/bm/adpressa/anaconda3/envs
                          /SFS/user/bm/adpressa/.conda/envs
               platform : linux-64
             user-agent : conda/4.8.3 requests/2.22.0 CPython/3.7.4 Linux/3.10.0-957.5.1.el7.x86_64 centos/7.6.1810 glibc/2.17
                UID:GID : 538133913:1001
             netrc file : None
           offline mode : False

Retry ppc64le build on Travis CI

Travis CI build of #17 failed after merged on the master branch. Changes are not available for the ppc64le version of xtb until the CI is restarted or another bump of the build is done.

GPU support

Comment:

I am wondering if xtb on conda-forge can provide the GPU support.

No CMake configs in the package

Solution to issue cannot be found in the documentation.

I checked the documentation.

Issue

According to https://github.com/grimme-lab/xtb/blob/main/cmake/README.adoc#advanced-configuration-of-install-destinations, CMake config files should be located in lib/cmake/xtb. However, I can't find it in the conda package, making it impossible to find xtb from CMake.

Installed packages

xtb                       6.5.1                h03160e7_1    conda-forge

Environment info

active environment : base
    active env location : /home/jz748/anaconda3
            shell level : 1
       user config file : /home/jz748/.condarc
 populated config files : /home/jz748/anaconda3/.condarc
                          /home/jz748/.condarc
          conda version : 23.7.4
    conda-build version : 3.26.1
         python version : 3.10.12.final.0
       virtual packages : __archspec=1=x86_64
                          __cuda=12.2=0
                          __glibc=2.37=0
                          __linux=6.5.6=0
                          __unix=0=0
       base environment : /home/jz748/anaconda3  (writable)
      conda av data dir : /home/jz748/anaconda3/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/jz748/anaconda3/pkgs
                          /home/jz748/.conda/pkgs
       envs directories : /home/jz748/anaconda3/envs
                          /home/jz748/.conda/envs
               platform : linux-64
             user-agent : conda/23.7.4 requests/2.31.0 CPython/3.10.12 Linux/6.5.6-200.fc38.x86_64 fedora/38 glibc/2.37 solver/libmamba conda-libmamba-solver/23.7.0 libmambapy/1.5.1
                UID:GID : 1001:1002
             netrc file : None
           offline mode : False

OSX: C-API is instable due to -O3 optimization

Currently the C-API cannot be used on OSX due to instabilities introduced with the -O3 optimization, setting optimization to -O2 works on OSX.

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