-
-
+
@@ -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
---------------------