Merge branch 'merzlab:master' into QUICK_Constrained_Optimization

README.md

@@ -1,7 +1,7 @@
 <p align="right">
 <img src="https://github.com/Madu86/QUICK/workflows/Serial%20Build/badge.svg">
 <img src="https://github.com/Madu86/QUICK/workflows/MPI%20Build/badge.svg">
-<img src='https://readthedocs.org/projects/quick-docs/badge/?version=23.8.0' alt='Documentation Status' />
+<img src='https://readthedocs.org/projects/quick-docs/badge/?version=latest' alt='Documentation Status' />
 </p>
 <p align="left">
 <img width="299" height="169" src="./tools/logo.png">
@@ -30,6 +30,8 @@ Features
 Limitations
 -----------
 * Supports energy/gradient calculations with basis functions up to f
+* GPU f function code is not highly optimized, requires large amount of RAM (may fail on consumer GPUs)
+* No open shell gradients with f functions on GPUs
 * Supports only Cartesian basis functions (no spherical harmonics)
 * Effective core potentials (ECPs) are not supported
 * DFT calculations are performed exclusively using the SG1 grid system 
@@ -40,26 +42,26 @@ Installation
 ------------
 Supported platforms: Linux (x86 and ARM), macOS (x86 and ARM)
 
-* [Installation Guide](https://quick-docs.readthedocs.io/en/23.8.0/installation-guide.html#installation-guide)
-   1. [Compatible Compilers and Hardware](https://quick-docs.readthedocs.io/en/23.8.0/installation-guide.html#compatible-compilers-and-hardware)
-   2. [Installation](https://quick-docs.readthedocs.io/en/23.8.0/installation-guide.html#installation)
-   3. [Testing](https://quick-docs.readthedocs.io/en/23.8.0/installation-guide.html#environment-variables-and-testing)
-   4. [Uninstallation](https://quick-docs.readthedocs.io/en/23.8.0/installation-guide.html#uninstallation-and-cleaning)
+* [Installation Guide](https://quick-docs.readthedocs.io/en/latest/installation-guide.html#installation-guide)
+   1. [Compatible Compilers and Hardware](https://quick-docs.readthedocs.io/en/latest/installation-guide.html#compatible-compilers-and-hardware)
+   2. [Installation](https://quick-docs.readthedocs.io/en/latest/installation-guide.html#installation)
+   3. [Testing](https://quick-docs.readthedocs.io/en/latest/installation-guide.html#environment-variables-and-testing)
+   4. [Uninstallation](https://quick-docs.readthedocs.io/en/latest/installation-guide.html#uninstallation-and-cleaning)
 
 Getting Started
 ---------------
-* [Hands-on Tutorials](https://quick-docs.readthedocs.io/en/23.8.0/hands-on-tutorials.html)
-* [User Manual](https://quick-docs.readthedocs.io/en/23.8.0/user-manual.html)
+* [Hands-on Tutorials](https://quick-docs.readthedocs.io/en/latest/hands-on-tutorials.html)
+* [User Manual](https://quick-docs.readthedocs.io/en/latest/user-manual.html)
 
 Known Issues
 ------------
-A list of installation and runtime issues can be found [here](https://quick-docs.readthedocs.io/en/23.8.0/known-issues.html#known-issues-of-current-version).
+A list of installation and runtime issues can be found [here](https://quick-docs.readthedocs.io/en/latest/known-issues.html#known-issues-of-current-version).
 
 Citation
 --------
 Please cite QUICK-24.03 as follows.
 
-Manathunga, M.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K;
+Manathunga, M.; O'Hearn, K. A., Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K;
 Brothers, E.; Götz, A. W.; Merz, K. M. QUICK-24.03 
 University of California San Diego, CA and
 Michigan State University, East Lansing, MI, 2024.
@@ -116,7 +118,7 @@ DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations.
 
 License
 -------
-QUICK is licensed under Mozilla Public License 2.0. More information can be found [here](https://quick-docs.readthedocs.io/en/23.8.0/license.html#mozilla-public-license-version-2-0).
+QUICK is licensed under Mozilla Public License 2.0. More information can be found [here](https://quick-docs.readthedocs.io/en/latest/license.html#mozilla-public-license-version-2-0).
 
 Special Note to Users
 ---------------------