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atomate2-0.0.9
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atomate2 is a library of materials science workflows
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | atomate2-0.0.9 |
| نام | atomate2 |
| نسخه کتابخانه | 0.0.9 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | - |
| ایمیل نویسنده | Alex Ganose <alexganose@gmail.com> |
| آدرس صفحه اصلی | - |
| آدرس اینترنتی | https://pypi.org/project/atomate2/ |
| مجوز | modified BSD |
# 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
نیازمندی
| مقدار | نام |
|---|---|
| >=2022.8.23 | pymatgen |
| >=2022.5.26 | custodian |
| - | pydantic |
| - | monty |
| >=0.1.9 | jobflow |
| - | PyYAML |
| - | numpy |
| - | click |
| >=0.4.15 | amset |
| - | pydash |
| - | cclib |
| >=2022.11.30 | pymatgen-analysis-defects |
| >=1.2.0 | dscribe |
| >=2.12.1 | pre-commit |
| ==1.5.0 | numpydoc |
| ==8.11.0 | ipython |
| ==2.0.3 | FireWorks |
| ==1.8.0 | autodoc-pydantic |
| ==0.14.0 | jupyter-book |
| - | jsonschema[format] |
| - | lobsterpy |
| >=0.27.5 | mp-api |
| >=1.10.8 | phonopy |
| - | seekpath |
| ==1.10.5 | pydantic |
| ==2023.2.28 | pymatgen |
| ==2022.5.26 | custodian |
| ==2022.9.9 | monty |
| ==0.1.9 | jobflow |
| ==8.1.3 | click |
| ==6.0 | PyYAML |
| ==1.7.2 | cclib |
| ==2.17.2 | phonopy |
| ==2.0.1 | seekpath |
| - | numpy |
| ==0.30.10 | mp-api |
| ==1.2.2 | dscribe |
| ==2023.3.3 | pymatgen-analysis-defects |
| ==0.2.8 | lobsterpy |
| ==7.2.2 | pytest |
| ==4.0.0 | pytest-cov |
| ==2.0.3 | FireWorks |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl atomate2-0.0.9:
pip install atomate2-0.0.9.whl
نصب پکیج tar.gz atomate2-0.0.9:
pip install atomate2-0.0.9.tar.gz