conda-forge / xtb-feedstock

A conda-smithy repository for xtb.

About xtb-feedstock

Feedstock license: BSD-3-Clause

Home: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb

Package license: LGPL-3.0-or-later

Summary: Semiempirical Extended Tight-Binding Program Package

Development: https://github.com/grimme-lab/xtb

Documentation: https://xtb-docs.readthedocs.io/

Current build status

Azure

Variant Status linux_64 linux_aarch64 linux_ppc64le osx_64 osx_arm64

Current release info

Name	Downloads	Version	Platforms

Installing xtb

Installing xtb from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge
conda config --set channel_priority strict

Once the conda-forge channel has been enabled, xtb can be installed with conda:

conda install xtb

or with mamba:

mamba install xtb

It is possible to list all of the versions of xtb available on your platform with conda:

conda search xtb --channel conda-forge

or with mamba:

mamba search xtb --channel conda-forge

Alternatively, mamba repoquery may provide more information:

# Search all versions available on your platform:
mamba repoquery search xtb --channel conda-forge

# List packages depending on `xtb`:
mamba repoquery whoneeds xtb --channel conda-forge

# List dependencies of `xtb`:
mamba repoquery depends xtb --channel conda-forge

About conda-forge

conda-forge is a community-led conda channel of installable packages. In order to provide high-quality builds, the process has been automated into the conda-forge GitHub organization. The conda-forge organization contains one repository for each of the installable packages. Such a repository is known as a feedstock.

A feedstock is made up of a conda recipe (the instructions on what and how to build the package) and the necessary configurations for automatic building using freely available continuous integration services. Thanks to the awesome service provided by Azure, GitHub, CircleCI, AppVeyor, Drone, and TravisCI it is possible to build and upload installable packages to the conda-forge Anaconda-Cloud channel for Linux, Windows and OSX respectively.

To manage the continuous integration and simplify feedstock maintenance conda-smithy has been developed. Using the conda-forge.yml within this repository, it is possible to re-render all of this feedstock's supporting files (e.g. the CI configuration files) with conda smithy rerender.

For more information please check the conda-forge documentation.

Terminology

feedstock - the conda recipe (raw material), supporting scripts and CI configuration.

conda-smithy - the tool which helps orchestrate the feedstock. Its primary use is in the construction of the CI .yml files and simplify the management of many feedstocks.

conda-forge - the place where the feedstock and smithy live and work to produce the finished article (built conda distributions)

Updating xtb-feedstock

If you would like to improve the xtb recipe or build a new package version, please fork this repository and submit a PR. Upon submission, your changes will be run on the appropriate platforms to give the reviewer an opportunity to confirm that the changes result in a successful build. Once merged, the recipe will be re-built and uploaded automatically to the conda-forge channel, whereupon the built conda packages will be available for everybody to install and use from the conda-forge channel. Note that all branches in the conda-forge/xtb-feedstock are immediately built and any created packages are uploaded, so PRs should be based on branches in forks and branches in the main repository should only be used to build distinct package versions.

In order to produce a uniquely identifiable distribution:

• If the version of a package is not being increased, please add or increase the build/number.
• If the version of a package is being increased, please remember to return the build/number back to 0.

Feedstock Maintainers

• @awvwgk

xtb-feedstock's Issues

GPU support

Comment:

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

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

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.

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.

When will be 6.7.0 version added?

Comment:

Could you please tell when will be 6.7.0 version added to conda-forge?

@conda-forge-admin, please add user @albkat

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