From a794a2f6a4bc740b19382683272e64b1e8f29f40 Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <1138669+ohearnk@users.noreply.github.com> Date: Tue, 23 Apr 2024 14:23:06 -0400 Subject: [PATCH 1/3] Updates for new QUICK-docs release (QUICK-24.03). --- README.md | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/README.md b/README.md index 426a6e9d..35d56031 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@

-Documentation Status +Documentation Status

@@ -40,26 +40,26 @@ 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/24.3.0/installation-guide.html#installation-guide) + 1. [Compatible Compilers and Hardware](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#compatible-compilers-and-hardware) + 2. [Installation](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#installation) + 3. [Testing](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#environment-variables-and-testing) + 4. [Uninstallation](https://quick-docs.readthedocs.io/en/24.3.0/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/24.3.0/hands-on-tutorials.html) +* [User Manual](https://quick-docs.readthedocs.io/en/24.3.0/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/24.3.0/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 +116,7 @@ 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/24.3.0/license.html#mozilla-public-license-version-2-0). Special Note to Users --------------------- From ed400ccde84250fb1edb5599955c126b6898f3fc Mon Sep 17 00:00:00 2001 From: Andreas Goetz Date: Thu, 25 Apr 2024 13:10:53 -0700 Subject: [PATCH 2/3] Add f function limitations to README.md --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 35d56031..8776dff4 100644 --- a/README.md +++ b/README.md @@ -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 From 32ddfee6d3fe50e71fdc04ba84fd4190061c193b Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <1138669+ohearnk@users.noreply.github.com> Date: Fri, 26 Apr 2024 09:33:11 -0400 Subject: [PATCH 3/3] README updates following QUICK-24.03 (latest version on QUICK-docs/readthedocs). --- README.md | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 8776dff4..77102a49 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@

-Documentation Status +Documentation Status

@@ -42,20 +42,20 @@ Installation ------------ Supported platforms: Linux (x86 and ARM), macOS (x86 and ARM) -* [Installation Guide](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#installation-guide) - 1. [Compatible Compilers and Hardware](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#compatible-compilers-and-hardware) - 2. [Installation](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#installation) - 3. [Testing](https://quick-docs.readthedocs.io/en/24.3.0/installation-guide.html#environment-variables-and-testing) - 4. [Uninstallation](https://quick-docs.readthedocs.io/en/24.3.0/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/24.3.0/hands-on-tutorials.html) -* [User Manual](https://quick-docs.readthedocs.io/en/24.3.0/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/24.3.0/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 -------- @@ -118,7 +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/24.3.0/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 ---------------------