abacuslite 1.1.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- abacuslite/__init__.py +13 -0
- abacuslite/core.py +1384 -0
- abacuslite/io/__init__.py +0 -0
- abacuslite/io/generalio.py +649 -0
- abacuslite/io/latestio.py +527 -0
- abacuslite/io/legacyio.py +963 -0
- abacuslite/utils/__init__.py +0 -0
- abacuslite/utils/ksampling.py +233 -0
- abacuslite-1.1.0.dist-info/METADATA +107 -0
- abacuslite-1.1.0.dist-info/RECORD +13 -0
- abacuslite-1.1.0.dist-info/WHEEL +5 -0
- abacuslite-1.1.0.dist-info/licenses/LICENSE +165 -0
- abacuslite-1.1.0.dist-info/top_level.txt +1 -0
abacuslite/__init__.py
ADDED
|
@@ -0,0 +1,13 @@
|
|
|
1
|
+
'''
|
|
2
|
+
interfaces to Atomic-orbital Based Ab-initio Computation at UStc (ABACUS),
|
|
3
|
+
for more information about this DFT calculator,
|
|
4
|
+
please refer to the Github official repository:
|
|
5
|
+
https://github.com/deepmodeling/abacus-develop
|
|
6
|
+
and online-manual:
|
|
7
|
+
https://abacus.deepmodeling.com/en/latest/index.html
|
|
8
|
+
|
|
9
|
+
For a more complete ABACUS pre-/post-processing workflow package,
|
|
10
|
+
please refer to the ABACUSTest package:
|
|
11
|
+
https://github.com/pxlxingliang/abacus-test
|
|
12
|
+
'''
|
|
13
|
+
from .core import *
|