https://kthpanor.github.io/echem/
To contribute to the manual, create an environment with the Jupyter book software.
name: echem
channels:
- conda-forge
- veloxchem
dependencies:
- python>=3.10
- jupyter-book
- jupyterlab
- jupyterlab-spellchecker
- jupyterlab_code_formatter
- webcolors
- jsonschema-with-format-nongpl
- black
- isort
- ghp-import
- k3d
- ipympl
- ipywidgets
- openmm
- py3dmol
- rdkit
- veloxchem
- multipsi
- dftd4-python
- xtb-python
- adcc<0.16
- pip
- pip:
- git+https://github.com/gator-program/respondo.git@v0.0.5
- git+https://github.com/gator-program/gator.git@vlx-newints
$ git clone https://github.com/kthpanor/echem.git
$ cd echem
$ jupyter-book start
$ open http://localhost:3000/
The browser will show the Jupyter book and interactively update it as you edit pages in JupyterLab or any other tool.
$ git pull
$ git commit -m 'comment on your modifications'
$ git push
-
Remove output from code cells with the tag
remove-output -
Remove cell input fwith the tag
remove-input -
Images are included with the syntax:
:::{image} ../images/myfig.png
:width: 400px
:align: left
:::
- Figures are included with the syntax:
:::{figure} ../images/myfig.png
:width: 400px
:align: left
Figure: My figure caption.
:::
- Internal links in the manual are created with the syntax:
[visible text](#sec:link-name)
- Link targets are created with the syntax:
(sec:link-name)=
| Tag | Description |
|---|---|
| remove-cell | Remove the cell from the rendered output. |
| remove-input | Remove the code cell input/source from the rendered output. |
| remove-output | Remove the code cell output from the rendered output. |
| hide-cell | Hides the cell from the rendered output. |
| hide-input | Hides the code cell input/source from the rendered output. |
| hide-output | Hides the code cell output from the rendered output. |
| remove-stderr | Remove the code cell output stderr from the rendered output. See also project config |
| remove-stdout | Remove the code cell output stdout from the rendered output. See also project config |
| skip-execution | Skip this cell, when executing the notebook |
| raises-exception | Expect the code cell to raise an Exception (and continue execution) |
The file references.bib in the top directory is a regular BIBTEX file. Add your references in this file. A citation in the manual text is added with
{cite}`Wang2016, Schlegel2011`