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aiida-gaussian-datatypes-0.5.1
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مشاهده بیشتر
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مشاهده بیشترتوضیحات
AiiDA data plugin to manage gaussian datatypes (basis sets and pseudopotentials) as first-class citizens
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | aiida-gaussian-datatypes-0.5.1 |
| نام | aiida-gaussian-datatypes |
| نسخه کتابخانه | 0.5.1 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Tiziano Müller |
| ایمیل نویسنده | tiziano.mueller@chem.uzh.ch |
| آدرس صفحه اصلی | https://github.com/dev-zero/aiida-gaussian-datatypes |
| آدرس اینترنتی | https://pypi.org/project/aiida-gaussian-datatypes/ |
| مجوز | MIT License |
# AiiDA Gaussian Data Plugin
[](https://github.com/dev-zero/aiida-gaussian-datatypes/actions) [](https://codecov.io/gh/dev-zero/aiida-gaussian-datatypes) [](https://pypi.org/project/aiida-gaussian-datatypes/)
Plugin to handle GTO-based basis sets and pseudopotentials and manage them as first-class citizens in AiiDA.
## Commandline usage
After the installation, you will get new commands in `verdi data`
```console
$ verdi data
Usage: verdi data [OPTIONS] COMMAND [ARGS]...
Inspect, create and manage data nodes.
Options:
-h, --help Show this message and exit.
Commands:
array Manipulate ArrayData objects.
bands Manipulate BandsData objects.
cif Manipulation of CIF data objects.
parameter View and manipulate Dict objects.
plugins Print a list of registered data plugins or details of
a...
remote Managing RemoteData objects.
structure Manipulation of StructureData objects.
trajectory View and manipulate TrajectoryData instances.
upf Manipulation of the upf families.
gaussian.basisset Manage basis sets for GTO-based codes
gaussian.pseudo Manage Pseudopotentials for GTO-based codes
$ verdi data gaussian.basisset
Usage: verdi data gaussian.basisset [OPTIONS] COMMAND [ARGS]...
Manage basis sets for GTO-based codes
Options:
-h, --help Show this message and exit.
Commands:
dump Print specified Basis Sets
import Add a basis sets from a file to the database
list List Gaussian Basis Sets
$ verdi data gaussian.pseudo
Usage: verdi data gaussian.pseudo [OPTIONS] COMMAND [ARGS]...
Manage Pseudopotentials for GTO-based codes
Options:
-h, --help Show this message and exit.
Commands:
dump Print specified Pseudopotential
import Add a pseudopotential from a file to the database
list List Gaussian Pseudopotentials
```
## Examples
### Import and use Basis Set from CP2K
To import a specific basis set from a file with basis sets in CP2K's native format, simply use:
```console
$ verdi data gaussian.basisset import --sym He data/BASIS_MOLOPT
Info: 2 Gaussian Basis Sets found:
Nr. Sym Names Tags # Val. e⁻ Version
----- ----- ----------------------------------------- ------------------------- ----------- ---------
1 He SZV-MOLOPT-SR-GTH-q2, SZV-MOLOPT-SR-GTH SZV, MOLOPT, SR, GTH, q2 2 1
2 He DZVP-MOLOPT-SR-GTH-q2, DZVP-MOLOPT-SR-GTH DZVP, MOLOPT, SR, GTH, q2 2 1
Which Gaussian Basis Set do you want to add? ('n' for none, 'a' for all, comma-seperated list or range of numbers): 2
Info: Adding Gaussian Basis Set for: He (DZVP-MOLOPT-SR-GTH-q2)... DONE
$ verdi data gaussian.basisset list
Info: 1 Gaussian Basis Sets found:
ID Sym Names Tags # Val. e⁻ Version
------------------------------------ ----- ----------------------------------------- ------------------------- ----------- ---------
4a173d43-b022-4e1e-aca9-c4db51da223b He DZVP-MOLOPT-SR-GTH-q2, DZVP-MOLOPT-SR-GTH DZVP, MOLOPT, SR, GTH, q2 2 1
```
Notes:
* The command line argument `--sym He` is optional (leaving it away will simply show all available entries)
* The plugin automatically filters already imported basis sets
To reference this in a `verdi` script, you can use the following snippet:
```python
from aiida.plugins import DataFactory
BasisSet = DataFactory('gaussian.basisset')
basis_He = BasisSet.get(element="He", name="DZVP-MOLOPT-SR-GTH")
# the generic way using BasisSet.objects.find(...) works too, of course
```
Notes:
* You don't have to specify the full name (`DZVP-MOLOPT-SR-GTH-q2`), the shorter name (`DZVP-MOLOPT-SR-GTH`) also works
### Import and use Pseudopotential from CP2K
To import a specific pseudopotential from a file with pseudopotentials in CP2K's native format, simply use:
```console
$ verdi data gaussian.pseudo import --sym He data/GTH_POTENTIALS
Info: 4 Gaussian Pseudopotentials found:
Nr. Sym Names Tags Val. e⁻ (s, p, d) Version
----- ----- ------------------------------------------ ------------- ------------------- ---------
1 He GTH-BLYP-q2, GTH-BLYP GTH, BLYP, q2 2, 0, 0 1
2 He GTH-BP-q2, GTH-BP GTH, BP, q2 2, 0, 0 1
3 He GTH-PADE-q2, GTH-LDA-q2, GTH-PADE, GTH-LDA GTH, PADE, q2 2, 0, 0 1
4 He GTH-PBE-q2, GTH-PBE GTH, PBE, q2 2, 0, 0 1
Which Gaussian Pseudopotentials do you want to add? ('n' for none, 'a' for all, comma-seperated list or range of numbers): 4
Info: Adding Gaussian Pseudopotentials for: He (GTH-PBE-q2)... DONE
$ verdi data gaussian.pseudo list
Info: 1 Gaussian Pseudopotential found:
ID Sym Names Tags Val. e⁻ (s, p, d) Version
------------------------------------ ----- -------------------------------------------- -------------- ------------------- ---------
5838b0b7-336a-4b97-b76a-e5c42a4e98ac He GTH-PBE-q2, GTH-PBE GTH, PBE, q2 2, 0, 0 1
```
Notes:
* The command line argument `--sym He` is optional (leaving it away will simply show all available entries)
* The plugin automatically filters already imported basis sets
To reference this in a `verdi` script, you can use the following snippet:
```python
from aiida.plugins import DataFactory
Pseudopotential = DataFactory('gaussian.pseudo')
pseudo_He = Pseudopotential.get(element="He", name="GTH-PBE")
# the generic way using Pseudopotential.objects.find(...) works too, of course
```
Notes:
* You don't have to specify the full name (`GTH-PBE-q2`), the shorter name (`GTH-PBE`) also works
نیازمندی
| مقدار | نام |
|---|---|
| >=1.6.2 | aiida-core |
| >=0.8.0 | cp2k-input-tools |
| - | sphinx |
| >=2.2.0 | sphinx-click |
| - | sphinxcontrib-contentui |
| - | sphinx-rtd-theme |
| - | sphinxcontrib-details-directive |
| >=2.0.1 | pre-commit |
| >=6.0 | pytest |
| - | pytest-cov |
| >=2.0.15 | codecov |
| >=1.3.1,~=1.3 | pgtest |
نحوه نصب
نصب پکیج whl aiida-gaussian-datatypes-0.5.1:
pip install aiida-gaussian-datatypes-0.5.1.whl
نصب پکیج tar.gz aiida-gaussian-datatypes-0.5.1:
pip install aiida-gaussian-datatypes-0.5.1.tar.gz