Add model card for Skala

.gitignore

@@ -406,3 +406,6 @@ FodyWeavers.xsd
 
 # JetBrains Rider
 *.sln.iml
+
+# Sphinx documentation build output
+docs/_build/

docs/_static/bib/data.bib

@@ -0,0 +1,94 @@
+@article{goerigk2017,
+  title={A look at the density functional theory zoo with the advanced {GMTKN55} database for general main group thermochemistry, kinetics and noncovalent interactions},
+  author={Goerigk, Lars and Hansen, Andreas and Bauer, Christoph and Ehrlich, Stephan and Najibi, Asim and Grimme, Stefan},
+  journal={Physical Chemistry Chemical Physics},
+  volume={19},
+  number={48},
+  pages={32184--32215},
+  year={2017},
+  doi={10.1039/C7CP04913G},
+  publisher={Royal Society of Chemistry}
+}
+
+@article{hait2018,
+  title={How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values},
+  author={Hait, Diptarka and Head-Gordon, Martin},
+  journal={Journal of chemical theory and computation},
+  volume={14},
+  number={4},
+  pages={1969--1981},
+  year={2018},
+  doi={10.1021/acs.jctc.7b01252},
+  publisher={ACS Publications}
+}
+
+@article{grimme2019,
+  title={Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations},
+  author={Grimme, Stefan},
+  journal={Journal of chemical theory and computation},
+  volume={15},
+  number={5},
+  pages={2847--2862},
+  year={2019},
+  doi={10.1021/acs.jctc.9b00143},
+  publisher={ACS Publications}
+}
+
+@article{karton2017,
+  title={{W4-17}: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods},
+  author={Karton, Amir and Sylvetsky, Nitai and Martin, Jan ML},
+  journal={Journal of Computational Chemistry},
+  volume={38},
+  number={24},
+  pages={2063--2075},
+  year={2017},
+  doi={10.1002/jcc.24854},
+  publisher={Wiley Online Library}
+}
+
+@article{piccardo2015,
+  title={Semi-experimental equilibrium structure determinations by employing {B3LYP/SNSD} anharmonic force fields: Validation and application to semirigid organic molecules},
+  author={Piccardo, Matteo and Penocchio, Emanuele and Puzzarini, Cristina and Biczysko, Malgorzata and Barone, Vincenzo},
+  journal={The Journal of Physical Chemistry A},
+  volume={119},
+  number={10},
+  pages={2058--2082},
+  year={2015},
+  doi={10.1021/jp511432m},
+  publisher={ACS Publications}
+}
+
+@article{grimme2015,
+  title={Consistent structures and interactions by density functional theory with small atomic orbital basis sets},
+  author={Grimme, Stefan and Brandenburg, Jan Gerit and Bannwarth, Christoph and Hansen, Andreas},
+  journal={The Journal of chemical physics},
+  volume={143},
+  number={5},
+  year={2015},
+  doi={10.1063/1.4927476},
+  publisher={AIP Publishing}
+}
+
+@article{karton2006,
+  title={Comment on: ``Estimating the Hartree--Fock limit from finite basis set calculations'' [Jensen F (2005) Theor Chem Acc 113: 267]},
+  author={Karton, Amir and Martin, Jan ML},
+  journal={Theoretical Chemistry Accounts},
+  volume={115},
+  number={4},
+  pages={330--333},
+  year={2006},
+  doi={10.1007/s00214-005-0028-6},
+  publisher={Springer}
+}
+
+@article{karton2009,
+  title={Atomization energies of the carbon clusters {Cn} (n = 2--10) revisited by means of {W4} theory as well as density functional, {Gn}, and {CBS} methods},
+  author={Karton, Amir and Tarnopolsky, Alex and Martin, Jan ML},
+  journal={Molecular Physics},
+  volume={107},
+  number={8--12},
+  pages={977--990},
+  year={2009},
+  doi={10.1080/00268970802708959},
+	publisher = {Taylor \& Francis}
+}

docs/conf.py

@@ -19,10 +19,12 @@
 
 bibtex_bibfiles = [
     "_static/bib/gauxc.bib",
+    "_static/bib/data.bib",
 ]
 
 html_theme = "sphinx_book_theme"
 html_title = project
 html_logo = "_static/img/density.png"
 html_favicon = "_static/img/density.png"
 master_doc = "index"
+exclude_patterns = ["_build", "jupyter_execute"]

docs/gauxc/api/xc_integrator.rst

@@ -119,7 +119,7 @@ C++ definitions
 
    A struct containing settings for the Skala implementation of the exchange-correlation functional.
 
-   .. cpp:member:: model
+   .. cpp:member:: std::string model
 
       The model checkpoint to use for evaluating the exchange-correlation energy and potential with the Skala implementation.
 

docs/gauxc/fortran-library.rst

@@ -451,6 +451,7 @@ The functional and load balancer are passed directly to the integrator construct
 
 .. literalinclude:: ../../examples/fortran/gauxc_integration/app/main.F90
    :language: fortran
+   :force:
    :caption: app/main.F90 (integrator setup)
    :lines: 209-212
 
@@ -586,6 +587,7 @@ Full source code
 
    .. literalinclude:: ../../examples/fortran/gauxc_integration/app/main.F90
       :language: fortran
+      :force:
       :caption: app/main.F90
 
 Summary

docs/index.rst

@@ -35,5 +35,6 @@ Please stay tuned for updates and new releases.
    :caption: References
    :hidden:
 
+   model-card/skala-1.0
    Skala preprint <https://aka.ms/skaladft/preprint>
    Breaking bonds, breaking ground <https://aka.ms/skaladft/blog>