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Merged
wavefunction91 merged 1 commit into from
Jul 31, 2025
Merged

Release 1.0 #43

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5 changes: 3 additions & 2 deletions .github/workflows/build_and_test_compiler_zoo.yml
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Expand Up @@ -40,7 +40,8 @@ jobs:

- name: Test
shell: bash
run: cmake --build ${{runner.workspace}}/build --target test
run: ${{runner.workspace}}/build/test/xc_kernel_test &&
${{runner.workspace}}/build/test/xc_functional_test

debug_build:
runs-on: ubuntu-latest
Expand Down Expand Up @@ -83,7 +84,7 @@ jobs:
image: dbwy/compiler-zoo
strategy:
matrix:
libxc_version: [ 6.2.0 ]
libxc_version: [ 7.0.0 ]

steps:
- uses: actions/checkout@v3
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2 changes: 2 additions & 0 deletions .gitignore
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@@ -1 +1,3 @@
build
.vscode
*.*.swp
2 changes: 1 addition & 1 deletion CMakeLists.txt
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Expand Up @@ -2,7 +2,7 @@ cmake_minimum_required( VERSION 3.21 FATAL_ERROR ) # Require CMake 3.21+
include(FetchContent)

# Set up project definition + version information
project( ExchCXX VERSION 0.1.0 LANGUAGES C CXX )
project( ExchCXX VERSION 1.0.0 LANGUAGES C CXX )

# ExchCXX Options
option( EXCHCXX_ENABLE_BENCHMARK "Enable Performance Benchmark" OFF )
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6 changes: 0 additions & 6 deletions README.md
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Expand Up @@ -4,10 +4,6 @@ ExchCXX Copyright (c) 2020-2022, 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
Expand Down Expand Up @@ -156,8 +152,6 @@ b3lyp.eval_exc_vxc_device( npts, rho_device, gamma_device, exc_device, vrho_devi
| Perdew-Zunger 86 Modified | `XC_LDA_C_PZ_MOD` | `Kernel::PZ86_LDA_MOD` | Y |
| Becke Exchange 88 | `XC_GGA_X_B88` | `Kernel::B88` | Y |
| Lee-Yang-Parr | `XC_GGA_C_LYP` | `Kernel::LYP` | Y |
| PBE0 | `XC_HYB_GGA_XC_PBEH` | `Kernel::PBE0` | Y |
| B3LYP | `XC_HYB_GGA_XC_B3LYP` | `Kernel::B3LYP` | Y |



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