From 89f67a912e54fad9ce50b77860514c01e03e2f46 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Mon, 24 Aug 2026 17:44:38 +0800 Subject: [PATCH 1/2] CI: Enable PEXSI in GNU workflows --- .github/workflows/build_test_cmake.yml | 2 +- .github/workflows/test.yml | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/build_test_cmake.yml b/.github/workflows/build_test_cmake.yml index 215b595ae9..c14ad0ccdf 100644 --- a/.github/workflows/build_test_cmake.yml +++ b/.github/workflows/build_test_cmake.yml @@ -24,7 +24,7 @@ jobs: - tag: gnu external_toolchain_args: "" - build_args: "-DENABLE_LIBXC=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON" + build_args: "-DENABLE_LIBXC=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON -DENABLE_PEXSI=ON" name: "Build extra components with GNU toolchain" - tag: intel external_toolchain_args: "--with-intel" diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index e3f26b5571..64369e1be6 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -67,6 +67,7 @@ jobs: -DENABLE_RAPIDJSON=ON \ -DENABLE_FLOAT_FFTW=ON \ -DENABLE_DFTD4=ON \ + -DENABLE_PEXSI=ON \ -Werror=dev # Temporarily removed because no one maintains this now. From 1aee9c0372ee987e797a44c6c9578f96614ad716 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Wed, 2 Sep 2026 16:04:23 +0800 Subject: [PATCH 2/2] Update the reference of PEXSI unittest --- .../test/PEXSI-DM-GammaOnly-Si2.dat | 189 ++++++++---------- 1 file changed, 85 insertions(+), 104 deletions(-) diff --git a/source/source_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat b/source/source_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat index 1043cc51a1..5eae63a2a4 100644 --- a/source/source_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat +++ b/source/source_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat @@ -1,107 +1,88 @@ 26 26 8 0.660474083048563 - 3.884e-01 1.025e-02 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 - 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 3.883e-01 1.024e-02 0.000e+00 - 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 - 0.000e+00 0.000e+00 - 1.025e-02 2.683e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 - 0.000e+00 0.000e+00 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