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| author | Fabien Bruneval <bruneval@users.noreply.github.com> | 2022-12-15 05:31:58 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2022-12-15 05:31:58 +0100 |
| commit | 1db849ee5ffd4c36f9159ac058689f44c3d13398 (patch) | |
| tree | 14be5b1096dd86f49f7b791a0bf84ca209751438 | |
| parent | 2f82b213df9b23a30633afd3fa81990e6a47c2ee (diff) | |
| download | spack-1db849ee5ffd4c36f9159ac058689f44c3d13398.tar.gz spack-1db849ee5ffd4c36f9159ac058689f44c3d13398.tar.bz2 spack-1db849ee5ffd4c36f9159ac058689f44c3d13398.tar.xz spack-1db849ee5ffd4c36f9159ac058689f44c3d13398.zip | |
libcint: Fix +coulomb_erf and add +pypzpx (#34524)
| -rw-r--r-- | var/spack/repos/builtin/packages/libcint/package.py | 8 |
1 files changed, 7 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py index e01023d9bc..f5f7f8dd42 100644 --- a/var/spack/repos/builtin/packages/libcint/package.py +++ b/var/spack/repos/builtin/packages/libcint/package.py @@ -34,6 +34,11 @@ class Libcint(CMakePackage): variant( "coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals." ) + variant( + "pypzpx", + default=False, + description="Enforce PYPZPX ordering of p-orbitals " "instead of PXPYPZ.", + ) variant("test", default=False, description="Build test programs") variant("shared", default=True, description="Build the shared library") @@ -54,7 +59,8 @@ class Libcint(CMakePackage): def cmake_args(self): spec = self.spec args = [ - "-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec), + "-DWITH_RANGE_COULOMB=" + str("+coulomb_erf" in spec), + "-DPYPZPX=" + str("+pypzpx" in spec), "-DWITH_F12=" + str("+f12" in spec), "-DBUILD_SHARED_LIBS=" + str("+shared" in spec), "-DENABLE_TEST=" + str("+test" in spec), |