1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
|
%global _empty_manifest_terminate_build 0
Name: python-aiida-kkr
Version: 2.0.0
Release: 1
Summary: AiiDA plugin for the JuKKR codes
License: MIT License
URL: https://github.com/JuDFTteam/aiida-kkr
Source0: https://mirrors.aliyun.com/pypi/web/packages/a6/77/e798e85347d0db103a5246684373e7a0120a171afdf3b61b7c6b7c63263e/aiida-kkr-2.0.0.tar.gz
BuildArch: noarch
%description
[](https://www.aiida.net/)
[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest)
[](https://github.com/JuDFTteam/aiida-kkr/actions)
[](https://codecov.io/gh/JuDFTteam/aiida-kkr)
[](http://opensource.org/licenses/MIT)
[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr)
[](https://badge.fury.io/py/aiida-kkr)
[](https://doi.org/10.5281/zenodo.3628251)
# aiida-kkr
[AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
## Features
* KKR calculations for bulk and interfaces
* treatment of alloys using VCA or CPA
* self-consistency, DOS and bandstructure calculations
* extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)
* impurity embedding solving the Dyson equation
## How to cite
If you use this plugin please cite:
> [Rüßmann, P., Bertoldo, F. & Blügel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. *npj Comput Mater* **7**, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5](https://doi.org/10.1038/s41524-020-00482-5)
The ArXiv preprint can be found here:
> [Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, *The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator*, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315)
# Installation
```shell
$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org)
$ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida
# setupt aiida if this was not done already:
$ verdi quicksetup # better to set up a new profile
$ verdi calculation plugins # should now show kkr.* entrypoints
```
To install the developer version download the repository and install the downloaded version (see `setup.json` for a list of optional packages that are installed with the extras given in `[]`)
```shell
$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr[testing,devtools,docs]
$ reentry scan -r aiida
```
## Remarks about dependencies and extras
- The `aiida-kkr` plugin uses the `ase` and `pymatgen` packages for structure conversions.
- For `aiida-core>=1.5,<1.6` make sure to use the requirements specified in `requirements_aiida-core_1.5.txt` (use `pip install -r requirements_aiida-core_1.5.txt aiida-kkr` for the installation to overwrite the aiida-core dependency).
- Other extras that can be optionally installed with `aiida-kkr` are
* `pre-commit` which installes the pre-commit hooks that allow style (`yapf`) and static code checking (`pylint`)
* `testing` which installs `pytest` and all extension used in the tests
* `docs` which installs `Sphinx` to build the documentation
* `devtools` which installs tools that might be helpful during development
# Usage and Documentation
* see http://aiida-kkr.readthedocs.io for user's guide and API reference.
* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
# Contributing
Thank you for your interest in contributing to aiida-kkr.
Check out our [contributing guide](CONTRIBUTING.md) for some information.
%package -n python3-aiida-kkr
Summary: AiiDA plugin for the JuKKR codes
Provides: python-aiida-kkr
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-aiida-kkr
[](https://www.aiida.net/)
[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest)
[](https://github.com/JuDFTteam/aiida-kkr/actions)
[](https://codecov.io/gh/JuDFTteam/aiida-kkr)
[](http://opensource.org/licenses/MIT)
[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr)
[](https://badge.fury.io/py/aiida-kkr)
[](https://doi.org/10.5281/zenodo.3628251)
# aiida-kkr
[AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
## Features
* KKR calculations for bulk and interfaces
* treatment of alloys using VCA or CPA
* self-consistency, DOS and bandstructure calculations
* extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)
* impurity embedding solving the Dyson equation
## How to cite
If you use this plugin please cite:
> [Rüßmann, P., Bertoldo, F. & Blügel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. *npj Comput Mater* **7**, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5](https://doi.org/10.1038/s41524-020-00482-5)
The ArXiv preprint can be found here:
> [Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, *The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator*, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315)
# Installation
```shell
$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org)
$ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida
# setupt aiida if this was not done already:
$ verdi quicksetup # better to set up a new profile
$ verdi calculation plugins # should now show kkr.* entrypoints
```
To install the developer version download the repository and install the downloaded version (see `setup.json` for a list of optional packages that are installed with the extras given in `[]`)
```shell
$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr[testing,devtools,docs]
$ reentry scan -r aiida
```
## Remarks about dependencies and extras
- The `aiida-kkr` plugin uses the `ase` and `pymatgen` packages for structure conversions.
- For `aiida-core>=1.5,<1.6` make sure to use the requirements specified in `requirements_aiida-core_1.5.txt` (use `pip install -r requirements_aiida-core_1.5.txt aiida-kkr` for the installation to overwrite the aiida-core dependency).
- Other extras that can be optionally installed with `aiida-kkr` are
* `pre-commit` which installes the pre-commit hooks that allow style (`yapf`) and static code checking (`pylint`)
* `testing` which installs `pytest` and all extension used in the tests
* `docs` which installs `Sphinx` to build the documentation
* `devtools` which installs tools that might be helpful during development
# Usage and Documentation
* see http://aiida-kkr.readthedocs.io for user's guide and API reference.
* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
# Contributing
Thank you for your interest in contributing to aiida-kkr.
Check out our [contributing guide](CONTRIBUTING.md) for some information.
%package help
Summary: Development documents and examples for aiida-kkr
Provides: python3-aiida-kkr-doc
%description help
[](https://www.aiida.net/)
[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest)
[](https://github.com/JuDFTteam/aiida-kkr/actions)
[](https://codecov.io/gh/JuDFTteam/aiida-kkr)
[](http://opensource.org/licenses/MIT)
[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr)
[](https://badge.fury.io/py/aiida-kkr)
[](https://doi.org/10.5281/zenodo.3628251)
# aiida-kkr
[AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
## Features
* KKR calculations for bulk and interfaces
* treatment of alloys using VCA or CPA
* self-consistency, DOS and bandstructure calculations
* extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)
* impurity embedding solving the Dyson equation
## How to cite
If you use this plugin please cite:
> [Rüßmann, P., Bertoldo, F. & Blügel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. *npj Comput Mater* **7**, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5](https://doi.org/10.1038/s41524-020-00482-5)
The ArXiv preprint can be found here:
> [Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, *The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator*, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315)
# Installation
```shell
$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org)
$ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida
# setupt aiida if this was not done already:
$ verdi quicksetup # better to set up a new profile
$ verdi calculation plugins # should now show kkr.* entrypoints
```
To install the developer version download the repository and install the downloaded version (see `setup.json` for a list of optional packages that are installed with the extras given in `[]`)
```shell
$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr[testing,devtools,docs]
$ reentry scan -r aiida
```
## Remarks about dependencies and extras
- The `aiida-kkr` plugin uses the `ase` and `pymatgen` packages for structure conversions.
- For `aiida-core>=1.5,<1.6` make sure to use the requirements specified in `requirements_aiida-core_1.5.txt` (use `pip install -r requirements_aiida-core_1.5.txt aiida-kkr` for the installation to overwrite the aiida-core dependency).
- Other extras that can be optionally installed with `aiida-kkr` are
* `pre-commit` which installes the pre-commit hooks that allow style (`yapf`) and static code checking (`pylint`)
* `testing` which installs `pytest` and all extension used in the tests
* `docs` which installs `Sphinx` to build the documentation
* `devtools` which installs tools that might be helpful during development
# Usage and Documentation
* see http://aiida-kkr.readthedocs.io for user's guide and API reference.
* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
# Contributing
Thank you for your interest in contributing to aiida-kkr.
Check out our [contributing guide](CONTRIBUTING.md) for some information.
%prep
%autosetup -n aiida-kkr-2.0.0
%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-aiida-kkr -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 2.0.0-1
- Package Spec generated
|
