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@@ -0,0 +1 @@ +/atomate2-0.0.10.tar.gz diff --git a/python-atomate2.spec b/python-atomate2.spec new file mode 100644 index 0000000..0362a52 --- /dev/null +++ b/python-atomate2.spec @@ -0,0 +1,543 @@ +%global _empty_manifest_terminate_build 0 +Name: python-atomate2 +Version: 0.0.10 +Release: 1 +Summary: atomate2 is a library of materials science workflows +License: modified BSD +URL: https://pypi.org/project/atomate2/ +Source0: https://mirrors.aliyun.com/pypi/web/packages/42/34/36023eca6ebe3578e911244bdb315a92b334a329136b0a4e0b78e2e1c062/atomate2-0.0.10.tar.gz +BuildArch: noarch + +Requires: python3-pymatgen +Requires: python3-custodian +Requires: python3-pydantic +Requires: python3-monty +Requires: python3-jobflow +Requires: python3-PyYAML +Requires: python3-numpy +Requires: python3-click +Requires: python3-amset +Requires: python3-pydash +Requires: python3-cclib +Requires: python3-pymatgen-analysis-defects +Requires: python3-dscribe +Requires: python3-pre-commit +Requires: python3-numpydoc +Requires: python3-ipython +Requires: python3-FireWorks +Requires: python3-autodoc-pydantic +Requires: python3-jupyter-book +Requires: python3-jsonschema[format] +Requires: python3-lobsterpy +Requires: python3-mp-api +Requires: python3-phonopy +Requires: python3-seekpath +Requires: python3-pydantic +Requires: python3-pymatgen +Requires: python3-custodian +Requires: python3-monty +Requires: python3-jobflow +Requires: python3-click +Requires: python3-PyYAML +Requires: python3-cclib +Requires: python3-phonopy +Requires: python3-seekpath +Requires: python3-numpy +Requires: python3-mp-api +Requires: python3-dscribe +Requires: python3-pymatgen-analysis-defects +Requires: python3-lobsterpy +Requires: python3-pytest +Requires: python3-pytest-cov +Requires: python3-FireWorks + +%description +# atomate2 + +[](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) +[](https://codecov.io/gh/materialsproject/atomate2) +[](https://pypi.org/project/atomate2) + + +[Documentation][docs] | [PyPI][pypi] | [GitHub][github] + +Atomate2 is a free, open-source software for performing complex materials science +workflows using simple Python functions. Features of atomate2 include + +- It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and + [FireWorks]. +- A library of "standard" workflows to compute a wide variety of desired materials + properties. +- The ability scale from a single material, to 100 materials, or 100,000 materials. +- Easy routes to modifying and chaining workflows together. +- It can build large databases of output properties that you can query, analyze, and + share in a systematic way. +- It automatically keeps meticulous records of jobs, their directories, runtime + parameters, and more. + +**Note**: Atomate2 is primarily built to work with the [VASP] electronic structure +software, but we are actively working on adding more codes. + +## Workflows + +Some of the workflows available in atomate2 are: + +- electronic band structures +- elastic, dielectric, and piezoelectric tensors +- one-shot electron-phonon interactions +- electronic transport using [AMSET] + +It is easy to customise and compose any of the above workflows. + +## Quick start + +Workflows in atomate2 are written using the [jobflow] library. Workflows are generated using +`Maker` objects which have a consistent API for modifying input settings and chaining +workflows together. Below, we demonstrate how to run a band structure workflow +(see the [documentation][RelaxBandStructure] for more details). In total, 4 VASP +calculations will be performed: + +1. A structural optimisation. +2. A self-consistent static calculation on the relaxed geometry. +3. A non-self-consistent calculation on a uniform k-point mesh (for the density of + states). +4. A non-self-consistent calculation on a high symmetry k-point path (for the line mode + band structure). + +```python +from atomate2.vasp.flows.core import RelaxBandStructureMaker +from jobflow import run_locally +from pymatgen.core import Structure + +# construct a rock salt MgO structure +mgo_structure = Structure( + lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]], + species=["Mg", "O"], + coords=[[0, 0, 0], [0.5, 0.5, 0.5]], +) + +# make a band structure flow to optimise the structure and obtain the band structure +bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure) + +# run the flow +run_locally(bandstructure_flow, create_folders=True) +``` + +Before the above code can run successfully, you'll need to + +- tell pymatgen where to [find your pseudopotential files](https://pymatgen.org/installation.html#potcar-setup) +- tell atomate2 where to find your VASP binary +- (optionally) prepare an external database to store the job output + +See the [installation] steps for details how to set all of this up. + +In this example, we execute the workflow immediately. In many cases, you might want +to perform calculations on several materials simultaneously. To achieve this, all +atomate2 workflows can be run using the [FireWorks] software. See the +[documentation][atomate2_fireworks] for more details. + +## Installation + +Atomate2 is a Python 3.8+ library and can be installed using pip. Full installation +and configuration instructions are provided in the [installation tutorial][installation]. + +## Tutorials + +The documentation includes comprehensive tutorials and reference information to get you +started: + +- [Introduction to running workflows][running-workflows] +- [Using atomate2 with FireWorks][atomate2_fireworks] +- [List of VASP workflows][vasp_workflows] + +## Need help? + +Ask questions about atomate2 on the [atomate2 support forum][help-forum]. +If you've found an issue with atomate2, please submit a bug report on [GitHub Issues][issues]. + +## What’s new? + +Track changes to atomate2 through the [changelog][changelog]. + +## Contributing + +We greatly appreciate any contributions in the form of a pull request. +Additional information on contributing to atomate2 can be found [here][contributing]. +We maintain a list of all contributors [here][contributors]. + +## License + +Atomate2 is released under a modified BSD license; the full text can be found [here][license]. + +## Acknowledgements + +Atomate2 was designed and developed by Alex Ganose. + +A full list of all contributors can be found [here][contributors]. + +[pymatgen]: https://pymatgen.org +[fireworks]: https://materialsproject.github.io/fireworks/ +[jobflow]: https://materialsproject.github.io/jobflow/ +[custodian]: https://materialsproject.github.io/custodian/ +[VASP]: https://www.vasp.at +[AMSET]: https://hackingmaterials.lbl.gov/amset/ +[help-forum]: https://matsci.org/c/atomate +[issues]: https://github.com/materialsproject/atomate2/issues +[changelog]: https://materialsproject.github.io/atomate2/about/changelog.html +[installation]: https://materialsproject.github.io/atomate2/user/install.html +[contributing]: https://materialsproject.github.io/atomate2/about/contributing.html +[contributors]: https://materialsproject.github.io/atomate2/about/contributors.html +[license]: https://raw.githubusercontent.com/materialsproject/atomate2/main/LICENSE +[running-workflows]: https://materialsproject.github.io/atomate2/user/running-workflows.html +[atomate2_fireworks]: https://materialsproject.github.io/atomate2/user/fireworks.html +[vasp_workflows]: https://materialsproject.github.io/atomate2/user/codes/vasp.html +[RelaxBandStructure]: https://materialsproject.github.io/atomate2/user/codes/vasp.html#relax-and-band-structure +[docs]: https://materialsproject.github.io/atomate2/ +[github]: https://github.com/materialsproject/atomate2 +[pypi]: https://pypi.org/project/atomate2 + + +%package -n python3-atomate2 +Summary: atomate2 is a library of materials science workflows +Provides: python-atomate2 +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-atomate2 +# atomate2 + +[](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) +[](https://codecov.io/gh/materialsproject/atomate2) +[](https://pypi.org/project/atomate2) + + +[Documentation][docs] | [PyPI][pypi] | [GitHub][github] + +Atomate2 is a free, open-source software for performing complex materials science +workflows using simple Python functions. Features of atomate2 include + +- It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and + [FireWorks]. +- A library of "standard" workflows to compute a wide variety of desired materials + properties. +- The ability scale from a single material, to 100 materials, or 100,000 materials. +- Easy routes to modifying and chaining workflows together. +- It can build large databases of output properties that you can query, analyze, and + share in a systematic way. +- It automatically keeps meticulous records of jobs, their directories, runtime + parameters, and more. + +**Note**: Atomate2 is primarily built to work with the [VASP] electronic structure +software, but we are actively working on adding more codes. + +## Workflows + +Some of the workflows available in atomate2 are: + +- electronic band structures +- elastic, dielectric, and piezoelectric tensors +- one-shot electron-phonon interactions +- electronic transport using [AMSET] + +It is easy to customise and compose any of the above workflows. + +## Quick start + +Workflows in atomate2 are written using the [jobflow] library. Workflows are generated using +`Maker` objects which have a consistent API for modifying input settings and chaining +workflows together. Below, we demonstrate how to run a band structure workflow +(see the [documentation][RelaxBandStructure] for more details). In total, 4 VASP +calculations will be performed: + +1. A structural optimisation. +2. A self-consistent static calculation on the relaxed geometry. +3. A non-self-consistent calculation on a uniform k-point mesh (for the density of + states). +4. A non-self-consistent calculation on a high symmetry k-point path (for the line mode + band structure). + +```python +from atomate2.vasp.flows.core import RelaxBandStructureMaker +from jobflow import run_locally +from pymatgen.core import Structure + +# construct a rock salt MgO structure +mgo_structure = Structure( + lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]], + species=["Mg", "O"], + coords=[[0, 0, 0], [0.5, 0.5, 0.5]], +) + +# make a band structure flow to optimise the structure and obtain the band structure +bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure) + +# run the flow +run_locally(bandstructure_flow, create_folders=True) +``` + +Before the above code can run successfully, you'll need to + +- tell pymatgen where to [find your pseudopotential files](https://pymatgen.org/installation.html#potcar-setup) +- tell atomate2 where to find your VASP binary +- (optionally) prepare an external database to store the job output + +See the [installation] steps for details how to set all of this up. + +In this example, we execute the workflow immediately. In many cases, you might want +to perform calculations on several materials simultaneously. To achieve this, all +atomate2 workflows can be run using the [FireWorks] software. See the +[documentation][atomate2_fireworks] for more details. + +## Installation + +Atomate2 is a Python 3.8+ library and can be installed using pip. Full installation +and configuration instructions are provided in the [installation tutorial][installation]. + +## Tutorials + +The documentation includes comprehensive tutorials and reference information to get you +started: + +- [Introduction to running workflows][running-workflows] +- [Using atomate2 with FireWorks][atomate2_fireworks] +- [List of VASP workflows][vasp_workflows] + +## Need help? + +Ask questions about atomate2 on the [atomate2 support forum][help-forum]. +If you've found an issue with atomate2, please submit a bug report on [GitHub Issues][issues]. + +## What’s new? + +Track changes to atomate2 through the [changelog][changelog]. + +## Contributing + +We greatly appreciate any contributions in the form of a pull request. +Additional information on contributing to atomate2 can be found [here][contributing]. +We maintain a list of all contributors [here][contributors]. + +## License + +Atomate2 is released under a modified BSD license; the full text can be found [here][license]. + +## Acknowledgements + +Atomate2 was designed and developed by Alex Ganose. + +A full list of all contributors can be found [here][contributors]. + +[pymatgen]: https://pymatgen.org +[fireworks]: https://materialsproject.github.io/fireworks/ +[jobflow]: https://materialsproject.github.io/jobflow/ +[custodian]: https://materialsproject.github.io/custodian/ +[VASP]: https://www.vasp.at +[AMSET]: https://hackingmaterials.lbl.gov/amset/ +[help-forum]: https://matsci.org/c/atomate +[issues]: https://github.com/materialsproject/atomate2/issues +[changelog]: https://materialsproject.github.io/atomate2/about/changelog.html +[installation]: https://materialsproject.github.io/atomate2/user/install.html +[contributing]: https://materialsproject.github.io/atomate2/about/contributing.html +[contributors]: https://materialsproject.github.io/atomate2/about/contributors.html +[license]: https://raw.githubusercontent.com/materialsproject/atomate2/main/LICENSE +[running-workflows]: https://materialsproject.github.io/atomate2/user/running-workflows.html +[atomate2_fireworks]: https://materialsproject.github.io/atomate2/user/fireworks.html +[vasp_workflows]: https://materialsproject.github.io/atomate2/user/codes/vasp.html +[RelaxBandStructure]: https://materialsproject.github.io/atomate2/user/codes/vasp.html#relax-and-band-structure +[docs]: https://materialsproject.github.io/atomate2/ +[github]: https://github.com/materialsproject/atomate2 +[pypi]: https://pypi.org/project/atomate2 + + +%package help +Summary: Development documents and examples for atomate2 +Provides: python3-atomate2-doc +%description help +# atomate2 + +[](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) +[](https://codecov.io/gh/materialsproject/atomate2) +[](https://pypi.org/project/atomate2) + + +[Documentation][docs] | [PyPI][pypi] | [GitHub][github] + +Atomate2 is a free, open-source software for performing complex materials science +workflows using simple Python functions. Features of atomate2 include + +- It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and + [FireWorks]. +- A library of "standard" workflows to compute a wide variety of desired materials + properties. +- The ability scale from a single material, to 100 materials, or 100,000 materials. +- Easy routes to modifying and chaining workflows together. +- It can build large databases of output properties that you can query, analyze, and + share in a systematic way. +- It automatically keeps meticulous records of jobs, their directories, runtime + parameters, and more. + +**Note**: Atomate2 is primarily built to work with the [VASP] electronic structure +software, but we are actively working on adding more codes. + +## Workflows + +Some of the workflows available in atomate2 are: + +- electronic band structures +- elastic, dielectric, and piezoelectric tensors +- one-shot electron-phonon interactions +- electronic transport using [AMSET] + +It is easy to customise and compose any of the above workflows. + +## Quick start + +Workflows in atomate2 are written using the [jobflow] library. Workflows are generated using +`Maker` objects which have a consistent API for modifying input settings and chaining +workflows together. Below, we demonstrate how to run a band structure workflow +(see the [documentation][RelaxBandStructure] for more details). In total, 4 VASP +calculations will be performed: + +1. A structural optimisation. +2. A self-consistent static calculation on the relaxed geometry. +3. A non-self-consistent calculation on a uniform k-point mesh (for the density of + states). +4. A non-self-consistent calculation on a high symmetry k-point path (for the line mode + band structure). + +```python +from atomate2.vasp.flows.core import RelaxBandStructureMaker +from jobflow import run_locally +from pymatgen.core import Structure + +# construct a rock salt MgO structure +mgo_structure = Structure( + lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]], + species=["Mg", "O"], + coords=[[0, 0, 0], [0.5, 0.5, 0.5]], +) + +# make a band structure flow to optimise the structure and obtain the band structure +bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure) + +# run the flow +run_locally(bandstructure_flow, create_folders=True) +``` + +Before the above code can run successfully, you'll need to + +- tell pymatgen where to [find your pseudopotential files](https://pymatgen.org/installation.html#potcar-setup) +- tell atomate2 where to find your VASP binary +- (optionally) prepare an external database to store the job output + +See the [installation] steps for details how to set all of this up. + +In this example, we execute the workflow immediately. In many cases, you might want +to perform calculations on several materials simultaneously. To achieve this, all +atomate2 workflows can be run using the [FireWorks] software. See the +[documentation][atomate2_fireworks] for more details. + +## Installation + +Atomate2 is a Python 3.8+ library and can be installed using pip. Full installation +and configuration instructions are provided in the [installation tutorial][installation]. + +## Tutorials + +The documentation includes comprehensive tutorials and reference information to get you +started: + +- [Introduction to running workflows][running-workflows] +- [Using atomate2 with FireWorks][atomate2_fireworks] +- [List of VASP workflows][vasp_workflows] + +## Need help? + +Ask questions about atomate2 on the [atomate2 support forum][help-forum]. +If you've found an issue with atomate2, please submit a bug report on [GitHub Issues][issues]. + +## What’s new? + +Track changes to atomate2 through the [changelog][changelog]. + +## Contributing + +We greatly appreciate any contributions in the form of a pull request. +Additional information on contributing to atomate2 can be found [here][contributing]. +We maintain a list of all contributors [here][contributors]. + +## License + +Atomate2 is released under a modified BSD license; the full text can be found [here][license]. + +## Acknowledgements + +Atomate2 was designed and developed by Alex Ganose. + +A full list of all contributors can be found [here][contributors]. + +[pymatgen]: https://pymatgen.org +[fireworks]: https://materialsproject.github.io/fireworks/ +[jobflow]: https://materialsproject.github.io/jobflow/ +[custodian]: https://materialsproject.github.io/custodian/ +[VASP]: https://www.vasp.at +[AMSET]: https://hackingmaterials.lbl.gov/amset/ +[help-forum]: https://matsci.org/c/atomate +[issues]: https://github.com/materialsproject/atomate2/issues +[changelog]: https://materialsproject.github.io/atomate2/about/changelog.html +[installation]: https://materialsproject.github.io/atomate2/user/install.html +[contributing]: https://materialsproject.github.io/atomate2/about/contributing.html +[contributors]: https://materialsproject.github.io/atomate2/about/contributors.html +[license]: https://raw.githubusercontent.com/materialsproject/atomate2/main/LICENSE +[running-workflows]: https://materialsproject.github.io/atomate2/user/running-workflows.html +[atomate2_fireworks]: https://materialsproject.github.io/atomate2/user/fireworks.html +[vasp_workflows]: https://materialsproject.github.io/atomate2/user/codes/vasp.html +[RelaxBandStructure]: https://materialsproject.github.io/atomate2/user/codes/vasp.html#relax-and-band-structure +[docs]: https://materialsproject.github.io/atomate2/ +[github]: https://github.com/materialsproject/atomate2 +[pypi]: https://pypi.org/project/atomate2 + + +%prep +%autosetup -n atomate2-0.0.10 + +%build +%py3_build + +%install +%py3_install +install -d -m755 %{buildroot}/%{_pkgdocdir} +if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi +if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi +if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi +if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi +pushd %{buildroot} +if [ -d usr/lib ]; then + find usr/lib -type f -printf "\"/%h/%f\"\n" >> filelist.lst +fi +if [ -d usr/lib64 ]; then + find usr/lib64 -type f -printf "\"/%h/%f\"\n" >> filelist.lst +fi +if [ -d usr/bin ]; then + find usr/bin -type f -printf "\"/%h/%f\"\n" >> filelist.lst +fi +if [ -d usr/sbin ]; then + find usr/sbin -type f -printf "\"/%h/%f\"\n" >> filelist.lst +fi +touch doclist.lst +if [ -d usr/share/man ]; then + find usr/share/man -type f -printf "\"/%h/%f.gz\"\n" >> doclist.lst +fi +popd +mv %{buildroot}/filelist.lst . +mv %{buildroot}/doclist.lst . + +%files -n python3-atomate2 -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Tue Jun 20 2023 Python_Bot <Python_Bot@openeuler.org> - 0.0.10-1 +- Package Spec generated @@ -0,0 +1 @@ +49b84805e7a55277266714b718efd54b atomate2-0.0.10.tar.gz |