grace-runtime-cuda12 0.0.0.dev0__tar.gz → 0.1.1__tar.gz

grace_runtime_cuda12-0.1.1/CMakeLists.txt

@@ -0,0 +1,84 @@
+# SPDX-License-Identifier: LicenseRef-ASL   (Academic Software Licence, see LICENSE.md)
+# grace-runtime-cuda12: one sub-build of python/kk per GPU architecture (ExternalProject: each with its own static
+# Kokkos, so the Kokkos installs never meet in one CMake project); the modules go into grace_runtime_cuda12.
+#   GRACE_KK_ARCHS          architectures (CMake or environment, "," or ";"), default sm70;sm80;sm90;sm100;sm120
+#                           (sm75 devices use sm70, 3-6 % slower than an sm75 build on an RTX 2070; sm86 / sm87 /
+#                           sm89 devices use sm80, as fast or faster than their own builds on RTX 3090 / 4070 SUPER;
+#                           sm103 (B300 / GB300) uses sm100, sm121 uses sm120)
+#   GRACE_KOKKOS_ROOT_<ARCH> (environment) an installed Kokkos per architecture (CUDA, static, PIC, C++20), e.g.
+#                           GRACE_KOKKOS_ROOT_SM80; else the pinned Kokkos release is built (GRACE_KOKKOS_SOURCE:
+#                           a local Kokkos source tree for offline builds)
+#   GRACE_KK_CUBLAS         dlopen (default: cuBLAS loaded at run time when installed) or link
+# The C++ compiler (CXX) is the host compiler of nvcc; nvcc from PATH or CUDACXX.
+cmake_minimum_required(VERSION 3.24)
+project(grace_runtime_cuda12 NONE)
+include(ExternalProject)
+
+set(GRACE_KK_ARCHS "sm70;sm80;sm90;sm100;sm120" CACHE STRING "GPU architectures, one module each")
+if(DEFINED ENV{GRACE_KK_ARCHS})    # environment (pip / build): "sm80,sm89" or "sm80;sm89"
+  string(REPLACE "," ";" GRACE_KK_ARCHS "$ENV{GRACE_KK_ARCHS}")
+endif()
+set(GRACE_KK_CUBLAS "dlopen" CACHE STRING "cuBLAS: dlopen or link")
+set(GRACE_KOKKOS_VERSION "5.2.2")
+set(GRACE_KOKKOS_SHA256 "d6557aaef39302282a15f9c770433d1fcdf4e961dfd6d9ed726b9d0d0f546b9f")
+set(GRACE_KOKKOS_URL "https://github.com/kokkos/kokkos/releases/download/${GRACE_KOKKOS_VERSION}/kokkos-${GRACE_KOKKOS_VERSION}.tar.gz")
+set(GRACE_KOKKOS_SOURCE "" CACHE PATH "Kokkos source tree (offline builds); empty: the pinned release")
+
+# sources: staged next to this file (sdist), else the repository around python-cuda/
+if(EXISTS "${CMAKE_CURRENT_SOURCE_DIR}/python/kk/CMakeLists.txt")
+  set(_root "${CMAKE_CURRENT_SOURCE_DIR}")
+else()
+  get_filename_component(_root "${CMAKE_CURRENT_SOURCE_DIR}/.." ABSOLUTE)
+endif()
+find_package(Python 3.10 COMPONENTS Interpreter REQUIRED)
+set(_cxx "$ENV{CXX}")
+if(NOT _cxx)
+  find_program(_cxx NAMES g++ c++ REQUIRED)
+endif()
+set(_nvcc "$ENV{CUDACXX}")
+if(NOT _nvcc)
+  find_program(_nvcc nvcc REQUIRED)
+endif()
+set(_kokkos_arch_sm70 VOLTA70)
+set(_kokkos_arch_sm75 TURING75)
+set(_kokkos_arch_sm80 AMPERE80)
+set(_kokkos_arch_sm86 AMPERE86)
+set(_kokkos_arch_sm89 ADA89)
+set(_kokkos_arch_sm90 HOPPER90)
+set(_kokkos_arch_sm100 BLACKWELL100)
+set(_kokkos_arch_sm120 BLACKWELL120)
+set(_stage "${CMAKE_CURRENT_BINARY_DIR}/stage")
+set(_prev "")       # architectures one after another: four parallel nvcc builds of the engines exhaust a runner's memory
+
+foreach(arch IN LISTS GRACE_KK_ARCHS)
+  if(NOT DEFINED _kokkos_arch_${arch})
+    message(FATAL_ERROR "GRACE_KK_ARCHS: unknown architecture ${arch} (sm70, sm75, sm80, sm86, sm89, sm90, sm100, sm120)")
+  endif()
+  string(TOUPPER "${arch}" _ARCH)
+  set(_kroot "$ENV{GRACE_KOKKOS_ROOT_${_ARCH}}")
+  set(_deps ${_prev})
+  if(NOT _kroot)
+    set(_kroot "${CMAKE_CURRENT_BINARY_DIR}/kokkos-${arch}")
+    if(GRACE_KOKKOS_SOURCE)
+      set(_src SOURCE_DIR "${GRACE_KOKKOS_SOURCE}")
+    else()
+      set(_src URL "${GRACE_KOKKOS_URL}" URL_HASH "SHA256=${GRACE_KOKKOS_SHA256}")
+    endif()
+    ExternalProject_Add(kokkos_${arch} ${_src}
+      CMAKE_ARGS -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=${_kroot} -DCMAKE_CXX_COMPILER=${_cxx}
+                 -DCMAKE_CUDA_COMPILER=${_nvcc} -DKokkos_ENABLE_CUDA=ON -DKokkos_ENABLE_SERIAL=ON
+                 -DKokkos_ARCH_${_kokkos_arch_${arch}}=ON -DCMAKE_CXX_STANDARD=20 -DBUILD_SHARED_LIBS=OFF
+                 -DCMAKE_POSITION_INDEPENDENT_CODE=ON)
+    list(APPEND _deps kokkos_${arch})
+  endif()
+  ExternalProject_Add(kk_${arch}
+    SOURCE_DIR "${_root}/python/kk"
+    CMAKE_ARGS -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=${_stage} -DCMAKE_CXX_COMPILER=${_cxx}
+               -DKokkos_ROOT=${_kroot} -DGRACE_KK_ARCH=${arch} -DGRACE_KK_PACKAGE=grace_runtime_cuda12
+               -DGRACE_KK_CUBLAS=${GRACE_KK_CUBLAS} -DPython_EXECUTABLE=${Python_EXECUTABLE}
+               "-DSKBUILD_SABI_COMPONENT=${SKBUILD_SABI_COMPONENT}"
+    BUILD_ALWAYS ON
+    DEPENDS ${_deps})
+  set(_prev kk_${arch})
+endforeach()
+install(DIRECTORY "${_stage}/grace_runtime_cuda12/" DESTINATION grace_runtime_cuda12)

grace_runtime_cuda12-0.1.1/LICENSE-Kokkos

@@ -0,0 +1,228 @@
+ ==============================================================================
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+
+    END OF TERMS AND CONDITIONS Apache 2.0
+
+ ---- LLVM Exceptions to the Apache 2.0 License ----
+
+ As an exception, if, as a result of your compiling your source code, portions
+ of this Software are embedded into an Object form of such source code, you
+ may redistribute such embedded portions in such Object form without complying
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+
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+ software that is licensed under the GPLv2 ("Combined Software") and if a
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+ ==============================================================================
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+ ==============================================================================
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+
+ Questions? Contact:
+   Christian R. Trott (crtrott@sandia.gov) and
+   Damien T. Lebrun-Grandie (lebrungrandt@ornl.gov)
+
+ ************************************************************************

grace_runtime_cuda12-0.1.1/LICENSE.md

@@ -0,0 +1,93 @@
+# Academic Software Licence (“ASL”)
+
+## Preamble
+
+ASL is a software license that proposes to offer copyleft style rights to use the software in an academic non-commercial setting. The purpose of ASL is to encourage academic cooperation and collaboration free-of-charge whilst enabling academic institutions to earn revenue from the parallel licensing of valuable bodies of software code.  Significant proportions of such revenue are typically reinvested in academic research.
+
+ASL is not an open-source licence because it does not allow commercial use – it is an “available source” licence, meaning that the source code is made available subject to the terms of this licence and only for academic non-commercial use.
+
+ASL is a reciprocal licence very similar to GPL and the core terms are identical to those of GNU GPLv2 (except for the limitation to non-commercial use), making it easier for those who know the GPLv2 to understand the licensing*.  As a reciprocal licence, if you redistribute any derivative works you have created based on ASL licenced code, then you are required to license the new work under the ASL - including making your source code available and ensuring that licensees are aware of the terms of the ASL licence.
+
+The non-commercial limitation makes ASL incompatible with the GPL and other open-source licences with copyleft provisions because these licences require that modified versions of the original program are made available free of charge for any type of use, including commercial, and this is prevented by ASL.  As the two sets of reciprocal terms are incompatible, any modified version of the original program combining ASL and copylefted open-source code can be used internally but cannot be licensed out.
+
+The non-commercial restriction is an integral part of the license and you may not remove it without the consent of the rights holder in the ASL licensed code. Please contact __ACEworks GmbH__  (e-mail: contact@aceworks.works) for any questions and/or to enquire about commercial use rights. 
+
+*The changes to the GPLv2 are: removing the Preamble, replacing the reference to the “General Public License” in clause 0 with a reference to the “ASL”, removing clause 9 and adding clause 13 with the non-commercial restriction and limited patent grant
+
+## TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
+
+0. This License applies to any program or other work which contains a notice placed by the copyright holder saying it may be distributed under the terms of this License. The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". 
+
+Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 
+
+1. You may copy and distribute verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice and disclaimer of warranty; keep intact all the notices that refer to this License and to the absence of any warranty; and give any other recipients of the Program a copy of this License along with the Program. 
+You may charge a fee for the physical act of transferring a copy, and you may at your option offer warranty protection in exchange for a fee. 
+
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+
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+
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+This section is intended to make thoroughly clear what is believed to be a consequence of the rest of this License. 
+
+8. If the distribution and/or use of the Program is restricted in certain countries either by patents or by copyrighted interfaces, the original copyright holder who places the Program under this License may add an explicit geographical distribution limitation excluding those countries, so that distribution is permitted only in or among countries not thus excluded. In such case, this License incorporates the limitation as if written in the body of this License. 
+
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+
+10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. 
+
+### NO WARRANTY
+
+11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 
+
+12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. 
+
+### Non Commercial Use; Limited Patent Rights Grant
+
+13. The Preamble of the GPLv2 does not apply to this License. The Program is provided to you by the Licensor subject to the following conditions, which prevail over any clause or indication to the contrary in the GPLv2:
+
+a) The grant of rights under the License is for academic non-commercial use only.  Academic non-commercial use is defined as use for academic research or other not-for-profit scholarly purposes, which are undertaken at an educational, non-profit, charitable or governmental institution, and which does not involve and is not intended to lead to the production or manufacture of products for sale, or the enhancement of a product or service in or proposed for commerce, or the performance of services for a fee. 
+
+b) Subject to your compliance with the License, in the event the Licensor holds patent rights on the Program or any part of it, the Licensor grants you a perpetual, worldwide, non-exclusive, royalty-free, irrevocable (except as stated in this section), limited patent licence to make, use, import and otherwise run, modify and distribute the Program. For the avoidance of doubt, this patent licence is limited to academic non-commercial use, as described above. If you institute patent litigation against any entity (including a cross-claim or counterclaim in a lawsuit) alleging that the Program constitutes direct or contributory patent infringement, then any patent license granted to you under this License for the Program shall terminate as of the date such litigation is filed.
+
+Use other than academic and non-commercial use as above is deemed to be commercial use and outside the scope of this License.  If you intend to use the Program for a commercial use, then you must obtain a commercial use license for the Program. In that case, please contact the original licensor to enquire about commercial use licenses.
+
+## END OF TERMS AND CONDITIONS
+
+## Appendix: Suggested code header and licensing information
+__grace-runtime__ (the `libgrace` C++ library and the `grace-runtime` Python packages) is © 2026, __Ruhr University Bochum__
+
+__grace-runtime__ is published and distributed under the Academic Software License v1.0 (ASL).
+
+__grace-runtime__ is distributed in the hope that it will be useful for non-commercial academic research, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the ASL for more details.
+
+You should have received a copy of the ASL along with this program;
+
+You may contact the licensor at __contact@aceworks.works__
+
+Third-party components bundled with grace-runtime keep their own licences, see `THIRD_PARTY_NOTICES.md`.

grace_runtime_cuda12-0.1.1/PKG-INFO

@@ -0,0 +1,27 @@
+Metadata-Version: 2.2
+Name: grace-runtime-cuda12
+Version: 0.1.1
+Summary: NVIDIA GPU backend (CUDA 12) of grace-runtime: fused GRACE-1L/2L/3L Kokkos kernels for V100, RTX 20xx/30xx/40xx/50xx, A100/A30, L40S, H100/H200, B200/B300
+License: Academic Software License (ASL); bundled third-party code (Kokkos: Apache-2.0 WITH LLVM-exception): see THIRD_PARTY_NOTICES.md
+Classifier: License :: Other/Proprietary License
+Project-URL: Homepage, https://github.com/ICAMS/grace-runtime
+Project-URL: Issues, https://github.com/ICAMS/grace-runtime/issues
+Requires-Python: >=3.10
+Requires-Dist: grace-runtime==0.1.1
+Provides-Extra: cublas
+Requires-Dist: nvidia-cublas-cu12<13,>=12.4; extra == "cublas"
+Description-Content-Type: text/markdown
+
+# grace-runtime-cuda12
+
+NVIDIA CUDA 12 backend for [grace-runtime](https://github.com/ICAMS/grace-runtime), using the shared GRACE-1L/2L/3L kernels.
+
+**Current PyPI packages are placeholders.** Once runtime wheels are published:
+
+```bash
+pip install "grace-runtime-cuda12[cublas]"
+```
+
+The matching CPU package is installed automatically. Requires Linux x86-64 and a compatible NVIDIA driver.
+See the [GPU manual](https://github.com/ICAMS/grace-runtime/blob/master/docs/backends.md#nvidia-cuda)
+for supported cards, driver requirements, source builds and the `[cublas]` extra (GRACE-3L ~1.4x faster, UQ slightly faster).

grace_runtime_cuda12-0.1.1/README.md

@@ -0,0 +1,13 @@
+# grace-runtime-cuda12
+
+NVIDIA CUDA 12 backend for [grace-runtime](https://github.com/ICAMS/grace-runtime), using the shared GRACE-1L/2L/3L kernels.
+
+**Current PyPI packages are placeholders.** Once runtime wheels are published:
+
+```bash
+pip install "grace-runtime-cuda12[cublas]"
+```
+
+The matching CPU package is installed automatically. Requires Linux x86-64 and a compatible NVIDIA driver.
+See the [GPU manual](https://github.com/ICAMS/grace-runtime/blob/master/docs/backends.md#nvidia-cuda)
+for supported cards, driver requirements, source builds and the `[cublas]` extra (GRACE-3L ~1.4x faster, UQ slightly faster).

grace_runtime_cuda12-0.1.1/THIRD_PARTY_NOTICES.md

@@ -0,0 +1,72 @@
+# Third-party notices
+
+grace-runtime is under the Academic Software Licence (`LICENSE.md`). The following third-party components are
+bundled with it, in source form in this repository or compiled into the wheels; each keeps its own licence.
+
+| Component | Where | Licence | Text |
+|---|---|---|---|
+| cnpy (Carl Rogers) | `libgrace/third_party/grace_cnpy/`, compiled into libgrace and all wheels | MIT | `libgrace/third_party/grace_cnpy/LICENSE` |
+| DFT-D3 reference data of tad-dftd3 0.7.0 and tad-mctc 0.8.0 (Grimme Group): reference C6 coefficients and coordination numbers, <r4>/<r2> values, covalent radii, pairwise van der Waals radii | `libgrace/include/grace/d3_params.h` (generated, values verbatim; the pairwise radii rounded back to their 4 decimals in Angstrom), compiled into libgrace and all wheels | Apache-2.0 | `libgrace/third_party/d3_data/LICENSE` |
+| Kokkos (National Technology & Engineering Solutions of Sandia, LLC) | compiled into the `grace-runtime-cuda12` and `grace-runtime-rocm6` wheels (`_kk_<arch>` modules) | Apache-2.0 WITH LLVM-exception | `LICENSE-Kokkos` of each wheel (`python-cuda/`, `python-rocm6/`) |
+| nanobind (Wenzel Jakob) | compiled into the Python extension modules of all wheels | BSD-3-Clause | below |
+| tsl::robin_map (Thibaut Goetghebuer-Planchon), part of nanobind | compiled into the Python extension modules of all wheels | MIT | below |
+| rocPRIM, rocThrust (Advanced Micro Devices, Inc.), HIP headers | header code compiled into the `grace-runtime-rocm6` modules (Kokkos sort) | MIT (rocPRIM, HIP), Apache-2.0 (rocThrust) | https://github.com/ROCm/rocPRIM, https://github.com/ROCm/rocThrust, https://github.com/ROCm/HIP |
+| GCC runtime: libstdc++ (linked statically), libgomp (vendored by auditwheel) | the Linux wheels | GPL-3.0 WITH GCC-exception-3.1 (GCC Runtime Library Exception) | https://www.gnu.org/licenses/gcc-exception-3.1.html |
+| LLVM OpenMP runtime (libomp, conda-forge `llvm-openmp`) | `grace_runtime/.dylibs/libomp.dylib` of the macOS wheels | Apache-2.0 WITH LLVM-exception | `grace_runtime/.dylibs/LICENSE-libomp` of the macOS wheels (`python/LICENSE-libomp`) |
+
+Not bundled, loaded at run time when present: the CUDA runtime and driver, cuBLAS (`nvidia-cublas-cu12`, the dense
+GEMMs), rocBLAS of the system ROCm, Accelerate (macOS, part of the system). Not bundled and required by
+`grace-runtime-rocm6`: the ROCm HIP runtime (`libamdhip64.so.6`) of the system ROCm.
+
+## nanobind
+
+Copyright (c) 2022 Wenzel Jakob <wenzel.jakob@epfl.ch>, 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 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.
+
+## tsl::robin_map
+
+MIT License
+
+Copyright (c) 2017 Thibaut Goetghebuer-Planchon <tessil@gmx.com>
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

grace_runtime_cuda12-0.1.1/cmake/GraceHipAtomics.cmake

@@ -0,0 +1,40 @@
+# Hardware floating-point atomics for the Kokkos engines on AMD GPUs (HIP backend). Include after find_package(Kokkos).
+#   grace_hip_unsafe_fp_atomics(<target>...): compiles <target> with -munsafe-fp-atomics when
+#   GRACE_HIP_UNSAFE_FP_ATOMICS resolves to ON. Without the flag, clang lowers fp32/fp64 atomicAdd to global memory
+#   into compare-and-swap loops on CDNA; with it, into the hardware FP atomic instructions (5-16 % faster engines on
+#   MI250X). The hardware atomics are only correct on coarse-grained device memory (hipMalloc, which is what the
+#   Kokkos HIP device views are on a discrete GPU); on fine-grained (host-coherent, managed, system) memory they can
+#   silently drop updates.
+#   AUTO (default): ON for the discrete CDNA GPUs gfx908, gfx90a, gfx940, gfx941, gfx942 (MI100, MI200, MI300X);
+#   OFF for the MI300A APU (Kokkos AMD_GFX942_APU: Kokkos may put device views in unified memory there; untested),
+#   for RDNA and other targets, and always OFF without the Kokkos HIP backend (CUDA, host-only).
+#   ON / OFF: force it on (HIP only) or off.
+set(GRACE_HIP_UNSAFE_FP_ATOMICS "AUTO" CACHE STRING
+    "-munsafe-fp-atomics for the HIP Kokkos engines: AUTO (discrete CDNA GPUs), ON or OFF")
+set_property(CACHE GRACE_HIP_UNSAFE_FP_ATOMICS PROPERTY STRINGS AUTO ON OFF)
+
+function(grace_hip_unsafe_fp_atomics)
+  string(TOUPPER "${GRACE_HIP_UNSAFE_FP_ATOMICS}" _mode)
+  set(_on OFF)
+  if(NOT Kokkos_ENABLE_HIP)
+    set(_why "no Kokkos HIP backend")
+  elseif(_mode STREQUAL "AUTO")
+    set(_why "Kokkos_ARCH ${Kokkos_ARCH}")
+    foreach(_a IN LISTS Kokkos_ARCH)
+      if(_a MATCHES "^(AMD_GFX(908|90A|940|941|942)|VEGA(908|90A))$")    # not AMD_GFX942_APU
+        set(_on ON)
+      endif()
+    endforeach()
+  elseif(_mode STREQUAL "ON" OR _mode STREQUAL "OFF")
+    set(_on ${_mode})
+    set(_why "forced")
+  else()
+    message(FATAL_ERROR "GRACE_HIP_UNSAFE_FP_ATOMICS=${GRACE_HIP_UNSAFE_FP_ATOMICS}: expected AUTO, ON or OFF")
+  endif()
+  message(STATUS "GRACE_HIP_UNSAFE_FP_ATOMICS=${GRACE_HIP_UNSAFE_FP_ATOMICS}: -munsafe-fp-atomics ${_on} (${_why})")
+  if(_on)
+    foreach(_t IN LISTS ARGN)
+      target_compile_options(${_t} PRIVATE $<$<COMPILE_LANGUAGE:CXX,HIP>:-munsafe-fp-atomics>)
+    endforeach()
+  endif()
+endfunction()

grace_runtime_cuda12-0.1.1/cmake/GraceRuntime.cmake

@@ -0,0 +1,31 @@
+# libgrace: included by the top-level CMakeLists and by LAMMPS' ML-PACE.cmake.
+#   GRACE_RUNTIME_SOURCES / GRACE_RUNTIME_INCLUDE_DIRS / GRACE_RUNTIME_PRIVATE_INCLUDE_DIRS: for consumers that
+#   compile the sources into their own target (LAMMPS: same flags as the rest of the code, incl. target-specific
+#   -march/-mtune from Kokkos), which is the default for consumers.
+#   GRACE_RUNTIME_STATIC_LIBRARY=ON (the top level sets it): also define the static library target libgrace.
+get_filename_component(GRACE_RUNTIME_ROOT "${CMAKE_CURRENT_LIST_DIR}/.." ABSOLUTE)
+find_package(OpenMP COMPONENTS CXX)
+if(NOT OpenMP_CXX_FOUND)
+  message(FATAL_ERROR "OpenMP not found: set OpenMP_ROOT to its prefix (macOS: `brew install libomp` and "
+                      "$(brew --prefix libomp), or `conda install -c conda-forge llvm-openmp` and $CONDA_PREFIX)")
+endif()
+file(GLOB GRACE_RUNTIME_SOURCES "${GRACE_RUNTIME_ROOT}/libgrace/src/*.cpp")
+list(APPEND GRACE_RUNTIME_SOURCES "${GRACE_RUNTIME_ROOT}/libgrace/third_party/grace_cnpy/cnpy.cpp")
+set(GRACE_RUNTIME_INCLUDE_DIRS "${GRACE_RUNTIME_ROOT}/libgrace/include")
+set(GRACE_RUNTIME_PRIVATE_INCLUDE_DIRS "${GRACE_RUNTIME_ROOT}/libgrace/third_party")
+if(GRACE_RUNTIME_STATIC_LIBRARY)
+  add_library(libgrace STATIC ${GRACE_RUNTIME_SOURCES})
+  add_library(grace::libgrace ALIAS libgrace)
+  target_include_directories(libgrace PUBLIC ${GRACE_RUNTIME_INCLUDE_DIRS} PRIVATE ${GRACE_RUNTIME_PRIVATE_INCLUDE_DIRS})
+  target_link_libraries(libgrace PUBLIC OpenMP::OpenMP_CXX)
+  # GRACE_BLAS: the GRACE-3L CPU GEMM calls cblas_sgemm (LP64) of a BLAS found by CMake; off: the built-in kernel
+  # (the Linux Python wheels; the macOS ones use Accelerate: python/CMakeLists.txt). LAMMPS sets the definition on its
+  # own target (ML-PACE.cmake).
+  option(GRACE_BLAS "GRACE-3L CPU GEMM through cblas_sgemm" OFF)
+  if(GRACE_BLAS)
+    find_package(BLAS REQUIRED)
+    target_compile_definitions(libgrace PUBLIC GRACE_BLAS)
+    target_link_libraries(libgrace PUBLIC ${BLAS_LIBRARIES})
+  endif()
+  set_target_properties(libgrace PROPERTIES POSITION_INDEPENDENT_CODE ON CXX_VISIBILITY_PRESET hidden)
+endif()

grace_runtime_cuda12-0.1.1/grace_runtime_cuda12/__init__.py

@@ -0,0 +1,19 @@
+# SPDX-License-Identifier: LicenseRef-ASL   (Academic Software Licence, see LICENSE.md)
+"""NVIDIA GPU backend of grace-runtime (CUDA 12): one module per GPU architecture (_kk_sm80, _kk_sm89, _kk_sm90), each
+with its own static Kokkos; loaded by grace_runtime._cuda through the entry point group grace_runtime.backends."""
+import re
+from pathlib import Path
+
+ABI = 6    # = grace_runtime._cuda.ABI (the C++ interface kk_api.h of the modules)
+
+try:
+    from importlib.metadata import PackageNotFoundError, version
+    __version__ = version("grace-runtime-cuda12")
+except PackageNotFoundError:    # source tree
+    __version__ = "0+unknown"
+
+
+def archs() -> list:
+    """GPU architectures with a module in this package, e.g. ["sm80", "sm89", "sm90"]"""
+    here = Path(__file__).parent
+    return sorted({m.group(1) for p in here.iterdir() if (m := re.match(r"_kk_(sm\d+)\.", p.name))})