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As I'm starting to play with local-basis DFT codes (e.g. OpenMX, Siesta, ORCA, Gaussian, etc.), it's become clear that along with pseudopotentials, one has to manage basis sets in a very similar way.
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For example, the ase module can write only ATOMIC_POSITIONS angstrom in the quantum espresso input format.
In the examples, you use fractional coordinates to the unit cell vectors. interface/VASP.py…
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The compute plan is going to become more central as we head towards OpenMx 3.0. We have an opportunity to let the users know what compute plan has been used, and perhaps how long each step took (and …
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# class設計変更要件
## 問題点
objectへの作用とobjectの変更とを混同している。
## 対応予定
objectへの作用とobjectの変更クラスを分離する。
(pymatgenやaseはそうなっている。)
以下は別のオブジェクト
- PythonのAkaiKKR入力表現
- AkaiKKRの入力ファイル
- AkaiKKRの出力ファイル
- Py…
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(英語推奨でしたら訳のうえ再投稿致します)いつもMateriAppsを活用させて頂いております。
・Ubuntu 22.04(Kernel 5.15.0-58-generic)
・Intel CPU(i5-10400F)
・MateriAppsInstaller: v1.1.0(git cloneによりダウンロード)
上記環境でgccをインストール、source env.shを実行後にcm…
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Consider wrappers for the GWAS pipeline also.
https://github.com/MichelNivard/GenomicSEM/wiki
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So far, we haven't had any proposed site/service that meets the desired features listed in #44. (Besides creating & maintaining our own site like https://openmx.ssri.psu.edu/). We haven't had a dece…
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Dear Developers,
While running the 'twist bilayer MoS2' demo, I encountered an error during the 'band_col' processing. Below is my '.yaml' file for the test and band:
```python
ataset_params:
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The code for calculating CIs runs very slow. This is noted in the documentation too. There is a potential for a dramatical speedup if the CI calculation was parellelized.
The relevant code is here…
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@ladinesa @ndaelman-hu we can start parsing the k points into the `KMesh` method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.
Met…