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Merge remote-tracking branch 'upstream/develop' into develop
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‎.github/workflows/build_test_cmake.yml‎

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@@ -17,7 +17,7 @@ jobs:
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name: "Build with Intel toolchain"
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- tag: gnu
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build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1 -DENABLE_PAW=1"
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build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"
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name: "Build extra components with GNU toolchain"
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- tag: intel
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build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"

‎.github/workflows/coverage.yml‎

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@@ -18,7 +18,7 @@ jobs:
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apt update && apt install -y lcov gpg curl jq ca-certificates
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- name: Building
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run: |
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cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
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cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
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cmake --build build -j`nproc`
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cmake --install build
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- name: Testing

‎.github/workflows/cuda.yml‎

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Original file line numberDiff line numberDiff line change
@@ -37,7 +37,27 @@ jobs:
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cmake --build build -j4
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cmake --install build
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- name: Test
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- name: Test 11_PW_GPU
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run: |
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cd tests/integrate
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bash Autotest.sh -n 2 -f CASES_GPU.txt
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cd tests/11_PW_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 12_NAO_Gamma_GPU
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run: |
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cd tests/12_NAO_Gamma_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 13_NAO_multik_GPU
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run: |
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cd tests/13_NAO_multik_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 15_rtTDDFT_GPU
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run: |
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cd tests/15_rtTDDFT_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 16_SDFT_GPU
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run: |
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cd tests/16_SDFT_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

‎.github/workflows/test.yml‎

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Original file line numberDiff line numberDiff line change
@@ -31,7 +31,7 @@ jobs:
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- name: Configure
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run: |
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cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1
34+
cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
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# Temporarily removed because no one maintains this now.
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# And it will break the CI test workflow.
@@ -48,9 +48,136 @@ jobs:
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run: |
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cmake --build build -j8
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cmake --install build
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- name: Test
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- name: Integrated Tests Preparation
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
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- name: Module_Base Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
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- name: Module_IO Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
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- name: Module_HSolver Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
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- name: Module_Cell Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
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- name: Module_MD Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
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- name: Module_Psi Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_PSI"
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- name: Module_RI Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_RI"
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- name: 01_PW Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
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- name: 02_NAO_Gamma Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
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- name: 03_NAO_multik Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
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- name: 04_LJ_DP Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
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- name: 05_rtTDDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
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- name: 06_SDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
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- name: 07_OFDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
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- name: 08_EXX Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
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- name: 09_DeePKS Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
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- name: 10_others Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
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- name: Other Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700"
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cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'"

‎.gitignore‎

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Original file line numberDiff line numberDiff line change
@@ -23,4 +23,4 @@ __pycache__
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abacus.json
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*.npy
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toolchain/install/
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toolchain/abacus_env.sh
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toolchain/abacus_env.sh

‎CMakeLists.txt‎

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Original file line numberDiff line numberDiff line change
@@ -37,8 +37,6 @@ option(INFO "Enable gathering math library information" OFF)
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option(ENABLE_COVERAGE "Enable coverage build" OFF)
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option(GIT_SUBMODULE "Check submodules during build" ON)
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option(ENABLE_PAW "Enable PAW method" OFF)
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# Do not enable it if generated code will run on different CPUs
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option(ENABLE_NATIVE_OPTIMIZATION
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"Enable compilation optimization for the native machine's CPU type" OFF)
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190188
if(CCACHE)
191189
set(CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CXX_COMPILER_LAUNCHER})
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set(CMAKE_C_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_C_COMPILER_LAUNCHER})
191+
set(CMAKE_CUDA_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CUDA_COMPILER_LAUNCHER})
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endif()
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# Choose build type from: Debug Release RelWithDebInfo MinSizeRel Select
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270269
list(APPEND math_libs MPI::MPI_CXX)
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endif()
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if (USE_DSP)
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add_compile_definitions(__DSP)
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target_link_libraries(${ABACUS_BIN_NAME} ${OMPI_LIBRARY1})
@@ -610,18 +610,7 @@ if(ENABLE_LIBCOMM)
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include_directories(${LIBCOMM_DIR}/include)
611611
endif()
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if(ENABLE_PAW)
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if(LIBPAW_DIR)
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add_subdirectory(${LIBPAW_DIR})
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elseif(GIT_SUBMODULE)
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git_submodule_update()
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add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/deps/libpaw_interface)
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else()
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message(FATAL_ERROR "Must provide LIBPAW_DIR for PAW related features.")
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endif()
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target_link_libraries(${ABACUS_BIN_NAME} paw)
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add_compile_definitions(USE_PAW)
624-
endif()
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list(APPEND math_libs m)
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target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})
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if(ENABLE_COVERAGE)
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coverage_evaluate()
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endif()
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endif()

‎cmake/FindCereal.cmake‎

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Original file line numberDiff line numberDiff line change
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include(FetchContent)
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FetchContent_Declare(
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cereal
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URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.0.tar.gz
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URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.2.tar.gz
1919
)
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FetchContent_Populate(cereal)
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set(CEREAL_INCLUDE_DIR ${cereal_SOURCE_DIR}/include)

‎docs/advanced/elec_properties/wfc.md‎

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -9,8 +9,6 @@ In the LCAO basis case, several `WFC_NAO_K${k}.dat` files will be output in mult
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## wave function in real space
1111

12-
One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_r](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out_wfc_r)***.
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14-
After calculation, an additional directory named `wfc_realspace` will appear in the `OUT.${system}` directory.
12+
One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_norm](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-norm)***.
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Notice: when the ***[basis_type](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#basis_type)*** is `lcao`, only `get_wf` ***[calculation](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#calculation)*** is effective. An example is [examples/wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/wfc/lcao_ienvelope_Si2).

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