Merge pull request #133 from tberkel/master

Change to PyData Sphinx Theme

Author: gkc1000

.github/workflows/slack_notification.yaml

@@ -21,9 +21,11 @@ Pip install the following packages, which are also listed in `requirements.txt`:
 
 - pyscf
 - sphinx
-- sphinx-material
 - sphinxcontrib-bibtex
 - nbsphinx
+- pydata-sphinx-theme
+- myst-parser
+- sphinx_design
 
 If you have multiple versions of PySCF on your machine and you would like so use
 a specific version, set `PYTHONPATH` to include the specific PySCF source
@@ -59,45 +61,18 @@ Finally to serve the website, you can run:
  python -m http.server --directory build/html
 ```
 
+### Viewing a forked repo GitHub Pages
 
-### Adding Content to GitHub Pages
+The PySCF website is currently built and deployed to GitHub Pages any time a push is made to the master branch of the repository.
+The website is served out of the `docs/` directory of the `gh-pages` branch.
+This is all controlled by a GitHub Action in `.github/workflows/docs_deploy.yaml`.
+If you forked this repository and you want to view the website on your own GitHub Pages, make sure to enable Actions on your repository,
+because they are disabled in forks by default.
 
-If you want to show the latest version of the docs on GitHub pages, build using then instructions above. Then from `pyscf-doc/source` run the following:
+## How to contribute
 
-```bash
-make gh_pages_setup
-```
-
-## How to Contribute
-
-1.  Add a rst file \"your\_method.rst\" in the [source/user](source/user/) directory in which one describes the basic theory and usage of the method. Reference \"user/your\_method.rst\" in the \"toctree\" section in [source/user.rst](source/user.rst).
-2.  Add a rst file \"your\_module.rst\" in the [source/modules](source/modules/) directory in which one lists the examples and the member classes and functions of the module (the API doc is then generated by autodoc). (In the \"\_\_init\_\_.py\" file of each module, one should include a simple usage section. See [pyscf.dft.\_\_init\_\_.py](https://github.com/pyscf/pyscf/blob/master/pyscf/dft/__init__.py) as an example.) Reference \"your\_module.rst\" in the \"toctree\" section in [source/modules.rst](source/modules.rst).
-3.  Optionally, one could also add a rst file \"your\_method\_develop.rst\" in the  [source/develop](source/develop/) directory where one provides more detailed descriptions of the implementation and advanced guidelines for using and further development of the module. Reference \"your\_method\_develop.rst\" in [source/develop.rst](source/develop.rst). 
-
-
-<!-- ## Adding Blog Posts
+Website pages can be written in Markdown `.md` or reStructuredTest `.rst`.
 
-Create a new `.md` file in `pyscf-doc/source/posts` and add the following header (modified for your post):
-
-```
----
-blogpost: true
-date: February 1, 2021
-author: James Smith
-location: World
-category: Tutorial
-tags: HF, DFT, MCSCF
-language: English
----
-```
-
-If you want to write a post in `.rst` that's fine too! Just use the following in your header:
-
-```
-:blogpost: true
-:date: Oct 10, 2020
-:author: Nabil Freij
-:location: World
-:category: Manual
-:language: English
-``` -->
+1.  Add a rst (or md) file \"your\_method.rst\" in the [source/user](source/user/) directory in which one describes the basic theory and usage of the method. Reference \"user/your\_method.rst\" in the \"toctree\" section in [source/user.rst](source/user.rst).
+2.  Add a rst (or md) file \"your\_module.rst\" in the [source/modules](source/modules/) directory in which one lists the examples and the member classes and functions of the module (the API doc is then generated by autodoc). (In the \"\_\_init\_\_.py\" file of each module, one should include a simple usage section. See [pyscf.dft.\_\_init\_\_.py](https://github.com/pyscf/pyscf/blob/master/pyscf/dft/__init__.py) as an example.) Reference \"your\_module.rst\" in the \"toctree\" section in [source/modules.rst](source/modules.rst).
+3.  Optionally, one could also add a rst file \"your\_method\_develop.rst\" in the  [source/contributor](source/contributor/) directory where one provides more detailed descriptions of the implementation and advanced guidelines for using and further development of the module.

README.md

@@ -1,9 +1,11 @@
 pyscf
 sphinx
-ablog
-sphinx-material
 sphinxcontrib-bibtex
 nbsphinx
 Pygments==2.15.0
 # MarkupSafe 2.1.1 breaks Jinja2 2.10.1
 MarkupSafe==2.0.1
+pydata-sphinx-theme
+myst-parser
+sphinx_design
+

requirements.txt

@@ -0,0 +1,14 @@
+:root {
+    --pyscf-primary: #3677e0;
+    --pyscf-accent: #3677e0;
+}
+
+html[data-theme="light"] {
+    --pst-color-primary: var(--pyscf-primary);
+    --pst-color-secondary: var(--pyscf-accent);
+}
+
+html[data-theme="dark"] {
+    --pst-color-primary: var(--pyscf-primary);
+    --pst-color-secondary: var(--pyscf-accent);
+}

source/_static/css/pyscf.css source/_static/css/pyscf-material.css

@@ -0,0 +1,47 @@
+# About PySCF 
+
+PySCF is a free and open-source quantum chemistry code distributed on
+[GitHub](https://github.com/pyscf/pyscf) and released under the Apache-2.0
+license.  The development of PySCF began in 2014. Since then, it has grown 
+from being a single-group code to one relied on daily by over 100 research
+teams in academia and industry across the world. For more details, see its
+extensive list of [features](features.rst), [version history](version), and 
+example [benchmark data](benchmark).
+
+## People
+
+### Board of directors
+
+- [Timothy Berkelbach](https://berkelbach.chem.columbia.edu/), Columbia and Flatiron Institute
+- [Garnet Chan](https://www.chan-lab.caltech.edu/), Caltech
+- [Sandeep Sharma](https://www.colorado.edu/lab/sharmagroup/), CU Boulder
+- [Alexander Sokolov](https://research.cbc.osu.edu/sokolov.8/), Ohio State
+- Qiming Sun
+
+### Maintainers
+
+- [Xing Zhang](https://www.chan-lab.caltech.edu/people), Caltech
+
+## How to cite
+
+- [Recent developments in the PySCF program package](https://doi.org/10.1063/5.0006074), Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. Daniel Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Yu. Sokolov, and G. K.-L. Chan, J. Chem. Phys. **153**, 024109 (2020)
+
+- [PySCF: the Python-based simulations of chemistry framework](https://doi.org/10.1002/wcms.1340), Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, S. Sharma, S. Wouters, and G. K.-L. Chan, WIREs Comput. Mol. Sci. **8**, e1340 (2018)
+
+- [Libcint: An efficient general integral library for Gaussian basis functions](https://doi.org/10.1002/jcc.23981), Q. Sun, J. Comp. Chem. 36, 1664 (2015)
+
+## Funding
+
+The development of PySCF has been and continues to be generously supported by a
+number of funding agencies. Most of the molecular quantum chemistry software
+infrastructure was developed with support from the US National Science
+Foundation, through grants CHE-1650436 and ACI-1657286. The periodic mean-field
+infrastructure was developed with support from ACI-1657286. The excited-state
+periodic coupled cluster methods were developed with support from the US
+Department of Energy, Office of Science, through the grants DE-SC0010530 and
+DE-SC0008624. Additional support for the extended-system methods has been
+provided by the Simons Foundation through the Flatiron Institute, the Simons
+Collaboration on the Many Electron Problem, a Simons Investigatorship in
+Theoretical Physics, the Princeton Center for Theoretical Science, and startup
+funds from Princeton University and the California Institute of Technology.
+