https://github.com/danporter/xas-simulator
XAS simulator plugin for nexpy
https://github.com/danporter/xas-simulator
Last synced: 26 days ago
JSON representation
XAS simulator plugin for nexpy
- Host: GitHub
- URL: https://github.com/danporter/xas-simulator
- Owner: DanPorter
- Created: 2024-08-29T11:50:49.000Z (almost 2 years ago)
- Default Branch: main
- Last Pushed: 2025-03-17T16:46:02.000Z (about 1 year ago)
- Last Synced: 2025-03-17T17:44:50.139Z (about 1 year ago)
- Language: Jupyter Notebook
- Size: 1.01 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# xas-simulator
[Nexpy](https://github.com/nexpy/nexpy) plugin to simulate XAS spectra
It uses [Quanty](https://www.quanty.org/) to do multiplet calculations under different approximations.
### Installation
Requries: **Quanty**, **python >3.10**, *nexpy*, *HdfMap*, *tabulate*
**Quanty** must be downloaded from [www.quanty.org](https://www.quanty.org/), which requires an email sign-on.
```bash
$ python -m pip install nexpy hdfmap
$ git clone https://github.com/DanPorter/xas-simulator.git
$ cd xas-simulator
$ python -m pip install .
```
### Run
```bash
$ nexpy
```
### Development
```bash
python -m pip uninstall xas_simulator
python -m pip install .
```
### Nexpy problems
if you run Nexpy and nothing happens...
```bash
python -c "from nexpy.nexpygui import main; main()"
```
You may need to install Qt:
```bash
conda install PyQt
```
if Nexpy opens and the plugin are not available... good luck!