Release 1.0

.github/workflows/build_and_test_compiler_zoo.yml

@@ -14,7 +14,7 @@ jobs:
         image: dbwy/chemistry
     strategy:
       matrix:
-        compiler: [ {suite: gnu, version: 12}, {suite: llvm, version: 14} ]
+        compiler: [ {suite: gnu, version: 12} ]
         mpi_flag: [ON, OFF]
         openmp_flag: [ON, OFF]
         exclude:

.gitignore

@@ -6,3 +6,4 @@ src/xc_integrator/local_work_driver/host/obara_saika/test/*.x
 src/xc_integrator/local_work_driver/host/obara_saika/generator/integral*
 src/xc_integrator/local_work_driver/host/obara_saika/generator/obara*
 src/xc_integrator/local_work_driver/host/obara_saika/generator/*.x
+*.swp

CMakeLists.txt

@@ -3,7 +3,7 @@ cmake_minimum_required( VERSION 3.20 FATAL_ERROR )
 include(FetchContent)
 set( FETCHCONTENT_UPDATES_DISCONNECTED ON CACHE BOOL "Disable FC Updates" )
 
-project( GauXC VERSION 0.0.1 LANGUAGES C CXX )
+project( GauXC VERSION 1.0.0 LANGUAGES C CXX )
 
 # Place local modules in the path
 list( PREPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake )

CODE_OF_CONDUCT.md

@@ -0,0 +1,10 @@
+# Microsoft Open Source Code of Conduct
+
+This project has adopted the [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/).
+
+Resources:
+
+- [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/)
+- [Microsoft Code of Conduct FAQ](https://opensource.microsoft.com/codeofconduct/faq/)
+- Contact [opencode@microsoft.com](mailto:opencode@microsoft.com) with questions or concerns
+- Employees can reach out at [aka.ms/opensource/moderation-support](https://aka.ms/opensource/moderation-support)

CONTRIBUTING.md

@@ -0,0 +1,14 @@
+# Contributing
+
+This project welcomes contributions and suggestions. Most contributions require you to
+agree to a Contributor License Agreement (CLA) declaring that you have the right to,
+and actually do, grant us the rights to use your contribution. For details, visit
+https://cla.microsoft.com.
+
+When you submit a pull request, a CLA-bot will automatically determine whether you need
+to provide a CLA and decorate the PR appropriately (e.g., label, comment). Simply follow the
+instructions provided by the bot. You will only need to do this once across all repositories using our CLA.
+
+This project has adopted the [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/).
+For more information see the [Code of Conduct FAQ](https://opensource.microsoft.com/codeofconduct/faq/)
+or contact [opencode@microsoft.com](mailto:opencode@microsoft.com) with any additional questions or comments.

CONTRIBUTORS.md

@@ -0,0 +1,17 @@
+# This is the list of GauXC's significant contributors.
+#
+# This does not necessarily list everyone who has contributed code.
+# To see the full list of contributors, see the revision history in
+# source control.
+
+Primary Developer and Maintainer: David Williams--Young - Microsoft (davidwillia at microsoft dot com)
+
+* Thom Popovici (LBNL) 
+* Teri Lambros (UW) 
+* Mikael Kovtun (UW)
+* Daniel Mejia-Rodriguez (PNNL)
+
+* Yingrong Chen (Microsoft)
+* Jiashu Liang (Microsoft)
+* David Clark (NVIDIA)
+* Damon McDougall (AMD)

LICENSE.txt

@@ -1,6 +1,10 @@
-GauXC Copyright (c) 2020, The Regents of the University of California,
+GauXC Copyright (c) 2020-2024, The Regents of the University of California,
 through Lawrence Berkeley National Laboratory (subject to receipt of
-any required approvals from the U.S. Dept. of Energy). All rights reserved.
+any required approvals from the U.S. Dept. of Energy).
+
+(c) 2024-2025, Microsoft Corporation
+
+All rights reserved.
 
 Redistribution and use in source and binary forms, with or without
 modification, are permitted provided that the following conditions are met:

NOTICE.md

@@ -0,0 +1,38 @@
+# NOTICES
+
+This repository incorporates material as listed below or described in the code.
+
+-------------------------------------------------------------------------------
+gau2grid. 
+
+BSD 3-Clause License
+
+Copyright (c) 2017, Daniel Smith
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+* Redistributions of source code must retain the above copyright notice, this
+  list of conditions and the following disclaimer.
+
+* Redistributions in binary form must reproduce the above copyright notice,
+  this list of conditions and the following disclaimer in the documentation
+  and/or other materials provided with the distribution.
+
+* Neither the name of the copyright holder nor the names of its
+  contributors may be used to endorse or promote products derived from
+  this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+-------------------------------------------------------------------------------
+

README.md

@@ -1,12 +1,15 @@
 # About
 
-GauXC Copyright (c) 2020-2024, The Regents of the University of California,
+GauXC 
+
+Copyright (c) 2020-2024, The Regents of the University of California,
 through Lawrence Berkeley National Laboratory (subject to receipt of
-any required approvals from the U.S. Dept. of Energy). All rights reserved.
+any required approvals from the U.S. Dept. of Energy). 
+
+(c) 2024-2025, Microsoft Corporation
+
+All rights reserved.
 
-If you have questions about your rights to use or distribute this software,
-please contact Berkeley Lab's Intellectual Property Office at
-IPO@lbl.gov.
 
 NOTICE.  This Software was developed under funding from the U.S. Department
 of Energy and the U.S. Government consequently retains certain rights.  As
@@ -29,12 +32,7 @@ frameworks to target NVIDIA and AMD GPUs, respectively.
 Evaluation
 of the XC functional CPU/accelerator architectures is provided by the
 [ExchCXX](https://github.com/wavefunction91/ExchCXX) library. Quadratures are generated
-by the [IntegratorXX](https://github.com/wavefunction91/IntegratorXX).
-
-GauXC is a work in progress. Its development has been funded by the U.S.
-Department of Energy Exascale Computing Project
-([NWChemEx](https://github.com/NWChemEx-Project)).
-
+by the [IntegratorXX](https://github.com/wavefunction91/IntegratorXX) library.
 
 # Design Goals
 
@@ -62,17 +60,7 @@ for flexible and agile development in the field of KS-DFT.
 
 # Major Contributors
 
-Primary Developer and Maintainer: David Williams--Young - LBNL (dbwy at lbl dot gov)
-
-GauXC has received major contributions from the following developers (in no particular order):
-* Thom Popovici (LBNL)          - Optimized sn-K kernels for CPU and GPU architectures
-* Teri Lambros (UW)             - Unrestricted (UKS) and Generalized (GKS) DFT
-* Daniel Mejia-Rodriguez (PNNL) - Meta-GGA DFT
-
-We have also receieved significant support from industry collaborators:
-* David Clark (NVIDIA)  - Optimization of critical kernels for NVIDIA architectures
-* Damon McDougall (AMD) - Optimization of critical kernels for AMDGPU architectures
-
+See CONTRIBUTORS.md for a list of major contributors to GauXC.
 
 # Publications
 
@@ -229,7 +217,7 @@ target_link_libraries( my_target PUBLIC gauxc::gauxc )
 
 # Example Usage
 
-Coming Soon.... See `test/standalone_driver.cxx` for an example end-to-end invocation of GauXC for various integrands.
+See `test/standalone_driver.cxx` for an example end-to-end invocation of GauXC for various integrands.
 
 
 # License
@@ -239,6 +227,15 @@ LICENSE.txt for details.
 
 # Acknowledgments
 
-The development of GauXC is supported by the Exascale Computing Project
+The development of GauXC was previously supported by the Exascale Computing Project
 (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office
 of Science and the National Nuclear Security Administration.
+
+##Trademarks 
+
+This project may contain trademarks or logos for projects, products, or
+services. Authorized use of Microsoft trademarks or logos is subject to and
+must follow Microsoft’s Trademark & Brand Guidelines. Use of Microsoft
+trademarks or logos in modified versions of this project must not cause
+confusion or imply Microsoft sponsorship. Any use of third-party trademarks or
+logos are subject to those third-party’s policies.

SECURITY.md

@@ -0,0 +1,14 @@
+<!-- BEGIN MICROSOFT SECURITY.MD V1.0.0 BLOCK -->
+
+## Security
+
+Microsoft takes the security of our software products and services seriously, which
+includes all source code repositories in our GitHub organizations.
+
+**Please do not report security vulnerabilities through public GitHub issues.**
+
+For security reporting information, locations, contact information, and policies,
+please review the latest guidance for Microsoft repositories at
+[https://aka.ms/SECURITY.md](https://aka.ms/SECURITY.md).
+
+<!-- END MICROSOFT SECURITY.MD BLOCK -->

cmake/gauxc-dep-versions.cmake

@@ -11,13 +11,13 @@ set( GAUXC_CUTLASS_REPOSITORY https://github.com/NVIDIA/cutlass.git )
 set( GAUXC_CUTLASS_REVISION v2.10.0 )
 
 set( GAUXC_EXCHCXX_REPOSITORY https://github.com/wavefunction91/ExchCXX.git )
-set( GAUXC_EXCHCXX_REVISION   21a4700a826ec0beae1311a1d59677393bcb168f )
+set( GAUXC_EXCHCXX_REVISION   v1.0.0 )
 
 set( GAUXC_GAU2GRID_REPOSITORY https://github.com/dgasmith/gau2grid.git )
 set( GAUXC_GAU2GRID_REVISION   v2.0.6 )
 
 set( GAUXC_INTEGRATORXX_REPOSITORY https://github.com/wavefunction91/IntegratorXX.git )
-set( GAUXC_INTEGRATORXX_REVISION   ea07dedd37e7bd49ea06394eb811599002b34b49 )
+set( GAUXC_INTEGRATORXX_REVISION   cf2917c64916583cef1081011beab3085b66e352 )
 
 set( GAUXC_HIGHFIVE_REPOSITORY https://github.com/BlueBrain/HighFive.git )
 set( GAUXC_HIGHFIVE_REVISION 805f0e13d09b47c4b01d40682621904aa3b31bb8 )

include/gauxc/atom.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/basisset.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/basisset_map.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/enums.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */
@@ -15,9 +19,10 @@ namespace GauXC {
  *  Generally mapped to equivalent enums in IntegratorXX
  */
 enum class RadialQuad {
+  Becke,             ///< Becke radial quadrature
   MuraKnowles,       ///< Mura-Knowles radial quadrature
   MurrayHandyLaming, ///< Murray-Handy-Laming radial quadrature
-  TreutlerAldrichs   ///< Treutler-Aldrichs radial quadrature
+  TreutlerAhlrichs   ///< Treutler-Ahlrichs radial quadrature
 };
 
 /**
@@ -29,15 +34,16 @@ enum class AtomicGridSizeDefault {
   FineGrid,       ///< Fine grid      (least accurate)
   UltraFineGrid,  ///< Ultrafine grid (appropriate accuracy)
   SuperFineGrid,  ///< Superfine grid (most accurate)
-  GM3,            ///< Treutler-Aldrichs GM3
-  GM5             ///< Treutlet-Aldrichs GM5
+  GM3,            ///< Treutler-Ahlrichs GM3
+  GM5             ///< Treutlet-Ahlrichs GM5
 };
 
 /**
  *  @brief Specifications of atomic partitioning scheme for the
  *  molecular integration
  */
 enum class XCWeightAlg {
+  NOTPARTITIONED, ///< Not partitioned
   Becke, ///< The original Becke weighting scheme
   SSF,   ///< The Stratmann-Scuseria-Frisch weighting scheme
   LKO    ///< The Lauqua-Kuessman-Ochsenfeld weighting scheme

include/gauxc/exceptions.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/external/cereal.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/external/hdf5.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/gauxc_config.hpp.in

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */

include/gauxc/grid.hpp

@@ -1,7 +1,11 @@
 /**
  * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
- * any required approvals from the U.S. Dept. of Energy). All rights reserved.
+ * any required approvals from the U.S. Dept. of Energy).
+ *
+ * (c) 2024-2025, Microsoft Corporation
+ *
+ * All rights reserved.
  *
  * See LICENSE.txt for details
  */