path: root/python-atomate2.spec

%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 <Python_Bot@openeuler.org> - 0.0.10-1
- Package Spec generated