%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 [![tests](https://img.shields.io/github/actions/workflow/status/materialsproject/atomate2/testing.yml?branch=main&label=tests)](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) [![code coverage](https://img.shields.io/codecov/c/gh/materialsproject/atomate2)](https://codecov.io/gh/materialsproject/atomate2) [![pypi version](https://img.shields.io/pypi/v/atomate2?color=blue)](https://pypi.org/project/atomate2) ![supported python versions](https://img.shields.io/pypi/pyversions/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 [![tests](https://img.shields.io/github/actions/workflow/status/materialsproject/atomate2/testing.yml?branch=main&label=tests)](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) [![code coverage](https://img.shields.io/codecov/c/gh/materialsproject/atomate2)](https://codecov.io/gh/materialsproject/atomate2) [![pypi version](https://img.shields.io/pypi/v/atomate2?color=blue)](https://pypi.org/project/atomate2) ![supported python versions](https://img.shields.io/pypi/pyversions/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 [![tests](https://img.shields.io/github/actions/workflow/status/materialsproject/atomate2/testing.yml?branch=main&label=tests)](https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting) [![code coverage](https://img.shields.io/codecov/c/gh/materialsproject/atomate2)](https://codecov.io/gh/materialsproject/atomate2) [![pypi version](https://img.shields.io/pypi/v/atomate2?color=blue)](https://pypi.org/project/atomate2) ![supported python versions](https://img.shields.io/pypi/pyversions/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 - 0.0.10-1 - Package Spec generated