WIP: sycl integrators

CMakeLists.txt

@@ -9,9 +9,22 @@ list( APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake )
 list( APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake/modules )
 
 # GauXC Options
-option( GAUXC_ENABLE_CUDA   "Enable CUDA Bindings"        OFF )
-option( GAUXC_ENABLE_TESTS  "Enable Unit Tests"           ON  )
-option( GAUXC_ENABLE_CEREAL "Enable Cereal serialization" ON  )
+option( GAUXC_ENABLE_CUDA     "Enable CUDA Bindings"        OFF )
+option( GAUXC_ENABLE_SYCL     "Enable SYCL Bindings"        ON  )
+option( GAUXC_ENABLE_MAGMA    "Enable MAGMA Linear Algebra" ON  )
+option( GAUXC_ENABLE_TESTS    "Enable Unit Tests"           ON  )
+option( GAUXC_ENABLE_CEREAL   "Enable Cereal serialization" ON  )
+option( GAUXC_ENABLE_GAU2GRID "Enable Gau2Grid Collocation" ON  )
+
+if( NOT GAUXC_ENABLE_GAU2GRID )
+  message( FATAL_ERROR "Gau2Grid is currently a required dependency which 
+                        will be made optional in a future releast of GauXC [WIP]" ) 
+endif()
+
+# Die if both CUDA and SYCL are enabled
+if( GAUXC_ENABLE_CUDA AND GAUXC_ENABLE_SYCL )
+  message( FATAL_ERROR "CUDA / SYCL bindings are mutually exclusive" )
+endif()
 
 # Decided if we're compiling device bindings
 if( GAUXC_ENABLE_CUDA )

LICENSE.txt

@@ -0,0 +1,42 @@
+GauXC Copyright (c) 2020, 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.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+(1) Redistributions of source code must retain the above copyright notice,
+this list of conditions and the following disclaimer.
+
+(2) 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.
+
+(3) Neither the name of the University of California, Lawrence Berkeley
+National Laboratory, U.S. Dept. of Energy 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 OWNER 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.
+
+You are under no obligation whatsoever to provide any bug fixes, patches,
+or upgrades to the features, functionality or performance of the source
+code ("Enhancements") to anyone; however, if you choose to make your
+Enhancements available either publicly, or directly to Lawrence Berkeley
+National Laboratory, without imposing a separate written license agreement
+for such Enhancements, then you hereby grant the following license: a
+non-exclusive, royalty-free perpetual license to install, use, modify,
+prepare derivative works, incorporate into other computer software,
+distribute, and sublicense such enhancements or derivative works thereof,
+in binary and source code form.

README.md

@@ -0,0 +1,20 @@
+# About
+
+GauXC Copyright (c) 2020, 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.
+
+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
+such, the U.S. Government has been granted for itself and others acting on
+its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the
+Software to reproduce, distribute copies to the public, prepare derivative 
+works, and perform publicly and display publicly, and to permit others to do so.
+
+# Synopsis
+
+Comming Soon!

cmake/gauxc-exchcxx.cmake

@@ -2,6 +2,7 @@ find_package( ExchCXX QUIET )
 if( NOT ${ExchCXX_FOUND} )
 
   set( EXCHCXX_ENABLE_CUDA  ${GAUXC_ENABLE_CUDA} CACHE BOOL "" )
+  set( EXCHCXX_ENABLE_SYCL  ${GAUXC_ENABLE_SYCL} CACHE BOOL "" )
   set( EXCHCXX_ENABLE_TESTS OFF                  CACHE BOOL "" )
 
   FetchContent_Declare(
@@ -21,6 +22,10 @@ else()
     message( FATAL_ERROR "GauXC CUDA BINDINGS REQUIRE ExchCXX CUDA Bindings" )
   endif()
 
+  if( ${GAUXC_ENABLE_SYCL} AND NOT ${EXCHCXX_ENABLE_SYCL} )
+    message( FATAL_ERROR "GauXC SYCL BINDINGS REQUIRE ExchCXX SYCL Bindings" )
+  endif()
+
 endif()
 
 

cmake/gauxc-gau2grid.cmake

@@ -1,3 +1,5 @@
+if( GAUXC_ENABLE_GAU2GRID )
+
 add_library( gauxc_gau2grid INTERFACE )
 
 find_package( gau2grid CONFIG QUIET ) 
@@ -16,6 +18,7 @@ if( NOT gau2grid_FOUND )
     string( REPLACE "CMAKE_SOURCE_DIR" "PROJECT_SOURCE_DIR" GAU2GRID_CORRECT "${GAU2GRID_CMAKE_LISTS}" )
     file( WRITE ${gau2grid_SOURCE_DIR}/CMakeLists.txt "${GAU2GRID_CORRECT}" )
     add_subdirectory( ${gau2grid_SOURCE_DIR} ${gau2grid_BINARY_DIR} )
+    target_compile_definitions( gg PRIVATE $<BUILD_INTERFACE:__GG_NO_PRAGMA> )
   endif()
 
 
@@ -29,3 +32,4 @@ else()
 
 endif()
 
+endif() # If enabled

cmake/modules/FindBLAS.cmake

@@ -26,7 +26,7 @@ endforeach()
 fill_out_prefix( blas )
 
 if( NOT BLAS_PREFERENCE_LIST )
-  set( BLAS_PREFERENCE_LIST "IntelMKL" "IBMESSL" "BLIS" "OpenBLAS" "ReferenceBLAS" )
+  set( BLAS_PREFERENCE_LIST "InteloneMKL" "IntelMKL" "IBMESSL" "BLIS" "OpenBLAS" "ReferenceBLAS" )
 endif()
 
 if( NOT blas_LIBRARIES )
@@ -38,24 +38,26 @@ if( NOT blas_LIBRARIES )
     copy_meta_data( blas ${blas_lower_case} )
 
 
-    find_package( ${blas_type} 
-      COMPONENTS          ${BLAS_REQUIRED_COMPONENTS} 
-      OPTIONAL_COMPONENTS ${BLAS_OPTIONAL_COMPONENTS} 
+    find_package( ${blas_type}
+      COMPONENTS          ${BLAS_REQUIRED_COMPONENTS}
+      OPTIONAL_COMPONENTS ${BLAS_OPTIONAL_COMPONENTS}
     )
 
     if( ${blas_type}_FOUND )
 
       set( BLAS_VENDOR ${blas_type} )
 
-      if    ( ${blas_type} MATCHES "IntelMKL" )
+      if    ( ${blas_type} MATCHES "InteloneMKL" )
+        set( blas_LIBRARIES InteloneMKL::mkl )
+      elseif( ${blas_type} MATCHES "IntelMKL" )
         set( blas_LIBRARIES IntelMKL::mkl )
       elseif( ${blas_type} MATCHES "IBMESSL" )
         set( blas_LIBRARIES IBMESSL::essl )
       elseif( ${blas_type} MATCHES "BLIS" )
         set( blas_LIBRARIES BLIS::blis )
       elseif( ${blas_type} MATCHES "OpenBLAS" )
         set( blas_LIBRARIES OpenBLAS::openblas )
-      elseif( ${blas_type} MATCHES "ReferenceBLAS" ) 
+      elseif( ${blas_type} MATCHES "ReferenceBLAS" )
         set( blas_LIBRARIES ReferenceBLAS::blas )
       endif()
 
@@ -112,8 +114,8 @@ if( blas_LIBRARIES )
 endif()
 set( CMAKE_REQUIRED_QUIET ON )
 
-check_library_exists( "" dgemm       "" BLAS_NO_UNDERSCORE   ) 
-check_library_exists( "" dgemm_      "" BLAS_USES_UNDERSCORE ) 
+check_library_exists( "" dgemm       "" BLAS_NO_UNDERSCORE   )
+check_library_exists( "" dgemm_      "" BLAS_USES_UNDERSCORE )
 
 set( TEST_USES_UNDERSCORE_STR "Performing Test BLAS_USES_UNDERSCORE" )
 set( TEST_NO_UNDERSCORE_STR   "Performing Test BLAS_NO_UNDERSCORE"   )
@@ -151,7 +153,7 @@ find_package_handle_standard_args( BLAS
 if( BLAS_FOUND AND NOT TARGET BLAS::blas )
 
   set( BLAS_LIBRARIES ${blas_LIBRARIES} )
-  
+
   add_library( BLAS::blas INTERFACE IMPORTED )
   set_target_properties( BLAS::blas PROPERTIES
     INTERFACE_LINK_LIBRARIES "${BLAS_LIBRARIES}"