Python API for the extended tight binding program
This repository hosts the Python API for the extended tight binding (xtb) program.
The idea of this project is to provide the xtb API for Python without requiring an additional xtb installation.
Installation
Depending on what you plan to do with xtb-python there are two recommended ways to install.
If you plan to use this project in your workflows, follow the Conda Installation section.
If you plan to develop on this project, proceed with the Build from Source section.
For more details visit the documentation.
Conda Installation
Installing xtb-python from the conda-forge channel can be achieved by adding conda-forge to your channels with:
conda config --add channels conda-forgeOnce the conda-forge channel has been enabled, xtb-python can be installed with:
conda install xtb-pythonIt is possible to list all of the versions of xtb-python available on your platform with:
conda search xtb-python --channel conda-forgeBuild from Source
The project is build with meson, the exact dependencies are defined by the xtb project, in summary it requires a Fortran and a C compiler as well as a linear algebra backend. Make yourself familiar with building xtb first!
Additionally this project requires a development version of Python installed. Also ensure that you have the numpy and cffi packages installed, configure the build of the extension with.
All steps to build the project are automated using
pip install .To pass options to the meson build of xtb use --config-setting setup-args="-Dxtb-6.5.1:la_backend=openblas" to set for example the linear algebra backend to OpenBLAS.
Contributing
Contributions to this open source project are very welcome. Before starting, review our contributing guidelines first, please.
License
xtb-python is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
xtb-python 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 Lesser General Public License for more details.
2 maintainers
Metadata
2 maintainers
Release files for xtb 22.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| xtb-22.1.tar.gz | 62.8 kB | Without provenance | Details |
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| xtb-22.1-cp311-cp311-manylinux_2_12_x86_64.manylinux2010_x86_64.whl | CPython 3.11 | CPython 3.11 | Linux glibc 2.12+ x86-64 | Details |
| xtb-22.1-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl | CPython 3.10 | CPython 3.10 | Linux glibc 2.12+ x86-64 | Details |
| xtb-22.1-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl | CPython 3.9 | CPython 3.9 | Linux glibc 2.12+ x86-64 | Details |
| xtb-22.1-cp38-cp38-manylinux_2_12_x86_64.manylinux2010_x86_64.whl | CPython 3.8 | CPython 3.8 | Linux glibc 2.12+ x86-64 | Details |
| xtb-22.1-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl | CPython 3.7 | CPython 3.7 pymalloc | Linux glibc 2.12+ x86-64 | Details |
Total release size: 86.9 MB
Release files / xtb-22.1.tar.gz
| Download URL | xtb-22.1.tar.gz |
|---|---|
| Size | 62.8 kB |
| Tags | Source |
|
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Release files / xtb-22.1-cp311-cp311-manylinux_2_12_x86_64.manylinux2010_x86_64.whl
| Download URL | xtb-22.1-cp311-cp311-manylinux_2_12_x86_64.manylinux2010_x86_64.whl |
|---|---|
| Size | 17.4 MB |
| Tags | CPython 3.11 Linux glibc 2.12+ x86-64 |
|
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Release files / xtb-22.1-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl
| Download URL | xtb-22.1-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl |
|---|---|
| Size | 17.4 MB |
| Tags | CPython 3.10 Linux glibc 2.12+ x86-64 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Release files / xtb-22.1-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl
| Download URL | xtb-22.1-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl |
|---|---|
| Size | 17.4 MB |
| Tags | CPython 3.9 Linux glibc 2.12+ x86-64 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Release files / xtb-22.1-cp38-cp38-manylinux_2_12_x86_64.manylinux2010_x86_64.whl
| Download URL | xtb-22.1-cp38-cp38-manylinux_2_12_x86_64.manylinux2010_x86_64.whl |
|---|---|
| Size | 17.4 MB |
| Tags | CPython 3.8 Linux glibc 2.12+ x86-64 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Release files / xtb-22.1-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl
| Download URL | xtb-22.1-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl |
|---|---|
| Size | 17.4 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc Linux glibc 2.12+ x86-64 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.10.8
|
Security for xtb 22.1
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None of the files in this release were uploaded with provenance metadata.
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