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| author | Rocco Meli <r.meli@bluemail.ch> | 2024-09-24 15:52:44 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2024-09-24 15:52:44 +0200 |
| commit | 8471b1b471b26fc6e5f27a4d61188f4742cc84a3 (patch) | |
| tree | 182481dfc00b95b415adfd535af23ccb2da77d35 /var | |
| parent | 1c6b6d0a0819409b75d7a59a90c3daf24fe80fee (diff) | |
| download | spack-8471b1b471b26fc6e5f27a4d61188f4742cc84a3.tar.gz spack-8471b1b471b26fc6e5f27a4d61188f4742cc84a3.tar.bz2 spack-8471b1b471b26fc6e5f27a4d61188f4742cc84a3.tar.xz spack-8471b1b471b26fc6e5f27a4d61188f4742cc84a3.zip | |
patch (#46545)
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/d4-dispersion-bugfix-2024.3.patch | 56 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 5 |
2 files changed, 61 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/d4-dispersion-bugfix-2024.3.patch b/var/spack/repos/builtin/packages/cp2k/d4-dispersion-bugfix-2024.3.patch new file mode 100644 index 0000000000..36613ab6dd --- /dev/null +++ b/var/spack/repos/builtin/packages/cp2k/d4-dispersion-bugfix-2024.3.patch @@ -0,0 +1,56 @@ +diff --git a/src/qs_dispersion_d4.F b/src/qs_dispersion_d4.F +index 74df989b4..e513ed435 100644 +--- a/src/qs_dispersion_d4.F ++++ b/src/qs_dispersion_d4.F +@@ -26,6 +26,7 @@ MODULE qs_dispersion_d4 + #endif + USE kinds, ONLY: dp + USE particle_types, ONLY: particle_type ++ USE periodic_table, ONLY: get_ptable_info, ptable + USE qs_dispersion_types, ONLY: qs_dispersion_type + USE qs_force_types, ONLY: qs_force_type + USE message_passing, ONLY: mp_para_env_type +@@ -76,7 +77,8 @@ CONTAINS + TYPE(structure_type) :: mol + TYPE(realspace_cutoff) :: cutoff + +- INTEGER :: iatom, natom, ind_atom ++ LOGICAL :: found ++ INTEGER :: iatom, natom, ind_atom, zatom + INTEGER, ALLOCATABLE, DIMENSION(:) :: el_num + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gradient, xyz + REAL(KIND=dp), DIMENSION(3, 3) :: stress +@@ -94,7 +96,9 @@ CONTAINS + DO iatom = 1, natom + xyz(:, iatom) = particle_set(iatom)%r(:) + CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) +- el_num(iatom) = ikind ++ CALL get_ptable_info(particle_set(iatom)%atomic_kind%element_symbol, & ++ ielement=zatom, found=found) ++ el_num(iatom) = zatom + END DO + + !get information about cell / lattice +@@ -125,7 +129,7 @@ CONTAINS + IF (para_env%num_pe > 1 .AND. para_env%mepos > 0) virial = 0.00_dp + END IF + DO iatom = 1, natom +- ikind = el_num(iatom) ++ CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) + ind_atom = atom_of_kind(iatom) + force(ikind)%dispersion(:, ind_atom) = force(ikind)%dispersion(:, ind_atom) + gradient(:, iatom) + END DO +diff --git a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES +index 047421204..c817677df 100644 +--- a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES ++++ b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES +@@ -3,7 +3,7 @@ + # e.g. 0 means do not compare anything, running is enough + # 1 compares the last total energy in the file + # for details see cp2k/tools/do_regtest +-pbe_dftd4.inp 33 1.0E-14 -0.00141644869634 ++pbe_dftd4.inp 33 1.0E-14 -0.00283102230260 + pbe_dftd4_force.inp 72 1.0E-07 0.00007217 +-pbe_dftd4_stress.inp 31 1.0E-07 -5.16289312880E-03 ++pbe_dftd4_stress.inp 31 1.0E-07 -2.14003785359E-02 + #EOF diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 8e013a39d3..e71368a087 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -362,6 +362,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage): # These patches backport 2023.x fixes to previous versions patch("backport_avoid_null_2022.x.patch", when="@2022.1:2022.2 %aocc@:4.0") patch("backport_avoid_null_9.1.patch", when="@9.1 %aocc@:4.0") + patch("cmake-fixes-2023.2.patch", when="@2023.2 build_system=cmake") # Allow compilation with build_type=RelWithDebInfo and build_type=MinSizeRel @@ -369,6 +370,10 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage): # The patch applies https://github.com/cp2k/cp2k/pull/3251 to version 2024.1 patch("cmake-relwithdebinfo-2024.1.patch", when="@2024.1 build_system=cmake") + # Bugfix for D4 dispersion correction in CP2K 2024.3 + # https://github.com/cp2k/cp2k/issues/3688 + patch("d4-dispersion-bugfix-2024.3.patch", when="@2024.3") + # Patch for an undefined constant due to incompatible changes in ELPA @when("@9.1:2022.2 +elpa") def patch(self): |