Skip to content

GitLab

Commit c9dcc243 authored by one's avatar one
Browse files

Clean up

parent f8b8a718
Expand all Hide whitespace changes
Inline Side-by-side
Showing with 5 additions and 2131 deletions
repos/spack_repo/hygon/tsoc/packages/cp2k/backport_avoid_null_2022.x.patch deleted 100644 → 0
View file @ f8b8a718
diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
--- a/src/qs_kpp1_env_methods.F 2022-10-03 01:14:25.720416300 +0530
+++ b/src/qs_kpp1_env_methods.F 2023-06-14 02:33:05.205287205 +0530
@@ -214,7 +214,6 @@
output_unit
LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces
REAL(KIND=dp) :: alpha, energy_hartree, energy_hartree_1c
- REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: vxg
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
@@ -373,7 +372,8 @@
CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
rho1_r_pw, rho1_g_pw, tau1_r_pw, auxbas_pw_pool, xc_section, .FALSE., &
- NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
+ lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
+ do_triplet=do_triplet, do_tddft=do_tddft, &
compute_virial=calc_virial, virial_xc=virial)
DO ispin = 1, nspins
repos/spack_repo/hygon/tsoc/packages/cp2k/backport_avoid_null_9.1.patch deleted 100644 → 0
View file @ f8b8a718
diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
--- a/src/qs_kpp1_env_methods.F 2021-11-20 14:35:36.103103400 +0530
+++ b/src/qs_kpp1_env_methods.F 2023-06-14 12:00:52.350584708 +0530
@@ -220,7 +220,6 @@
output_unit
LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces
REAL(KIND=dp) :: alpha, energy_hartree, energy_hartree_1c
- REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: vxg
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
@@ -361,7 +360,8 @@
CALL xc_calc_2nd_deriv(v_xc, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
rho1_r_pw, rho1_g_pw, auxbas_pw_pool, xc_section, .FALSE., &
- NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
+ lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
+ do_triplet=do_triplet, do_tddft=do_tddft, &
compute_virial=calc_virial, virial_xc=virial)
DO ispin = 1, nspins
repos/spack_repo/hygon/tsoc/packages/cp2k/cmake-relwithdebinfo-2024.1.patch deleted 100644 → 0
View file @ f8b8a718
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 4526160ad..8218a7a3d 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -63,6 +63,18 @@ string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_RELEASE
${CMAKE_Fortran_FLAGS_RELEASE})
+string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_RELWITHDEBINFO
+ ${CMAKE_C_FLAGS_RELWITHDEBINFO})
+string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_RELWITHDEBINFO
+ ${CMAKE_CXX_FLAGS_RELWITHDEBINFO})
+string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_RELWITHDEBINFO
+ ${CMAKE_Fortran_FLAGS_RELWITHDEBINFO})
+string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_MINSIZEREL
+ ${CMAKE_C_FLAGS_MINSIZEREL})
+string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_MINSIZEREL
+ ${CMAKE_CXX_FLAGS_MINSIZEREL})
+string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_MINSIZEREL
+ ${CMAKE_Fortran_FLAGS_MINSIZEREL})
find_package(PkgConfig)
repos/spack_repo/hygon/tsoc/packages/cp2k/d4-dispersion-bugfix-2024.3.patch deleted 100644 → 0
View file @ f8b8a718
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
repos/spack_repo/hygon/tsoc/packages/cp2k/package.py deleted 100644 → 0
View file @ f8b8a718
This diff is collapsed.
repos/spack_repo/hygon/tsoc/packages/cp2k/posix_c_source.patch deleted 100644 → 0
View file @ f8b8a718
--- a/src/sockets.c 2019-12-24 01:41:57.000000000 +0530
+++ b/src/sockets.c 2023-05-15 18:35:33.941236292 +0530
@@ -35,6 +35,7 @@
*/
#ifndef __NO_IPI_DRIVER
+#define _POSIX_C_SOURCE 200112L
#include <stdio.h>
#include <stdlib.h>
#include <unistd.h>
repos/spack_repo/hygon/tsoc/packages/cp2k/sirius-api-7.7.0.patch deleted 100644 → 0
View file @ f8b8a718
diff --git a/CMakeLists.txt b/CMakeLists.txt
index b9e660fbfd2..06ccb802a9b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -692,7 +692,7 @@ endif()
# SIRIUS
if(CP2K_USE_SIRIUS)
- find_package(sirius REQUIRED)
+ find_package(sirius 7.7.0 REQUIRED)
endif()
if(CP2K_USE_PLUMED)
diff --git a/src/sirius_interface.F b/src/sirius_interface.F
index f6dc257c5d4..a84223d2433 100644
--- a/src/sirius_interface.F
+++ b/src/sirius_interface.F
@@ -145,7 +145,7 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
magnetization, mass, pf, rl, zeff, alpha_u, beta_u, &
J0_u, J_u, U_u, occ_u, u_minus_J
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: beta, corden, ef, fe, locpot, rc, rp
- REAL(KIND=dp), DIMENSION(3) :: vr, vs
+ REAL(KIND=dp), DIMENSION(3) :: vr, vs, j_t
REAL(KIND=dp), DIMENSION(:), POINTER :: density
REAL(KIND=dp), DIMENSION(:, :), POINTER :: wavefunction, wfninfo
TYPE(atom_gthpot_type), POINTER :: gth_atompot
@@ -464,12 +464,14 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
CPABORT("CP2K/SIRIUS (hubbard): the occupation number can not be negative.")
END IF
+ j_t(:) = 0.0
IF (ABS(u_minus_j) < 1e-8) THEN
+ j_t(1) = J_u
CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
- occ_u, U_u, J_u, alpha_u, beta_u, J0_u)
+ occ_u, U_u, j_t, alpha_u, beta_u, J0_u)
ELSE
CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
- occ_u, u_minus_j, 0.0_dp, alpha_u, beta_u, J0_u)
+ occ_u, u_minus_j, j_t, alpha_u, beta_u, J0_u)
END IF
END IF
repos/spack_repo/hygon/tsoc/packages/spla/package.py
View file @ c9dcc243
...@@ -4,9 +4,8 @@ ...@@ -4,9 +4,8 @@
import os import os
from spack_repo.builtin.build_systems.cmake import CMakePackage
from spack.package import * from spack.package import *
from spack_repo.builtin.build_systems.cmake import CMakePackage
class Spla(CMakePackage): class Spla(CMakePackage):
...@@ -95,8 +94,11 @@ class Spla(CMakePackage): ...@@ -95,8 +94,11 @@ class Spla(CMakePackage):
elif "+rocm" in spec: elif "+rocm" in spec:
args += ["-DSPLA_GPU_BACKEND=ROCM"] args += ["-DSPLA_GPU_BACKEND=ROCM"]
llvm_clang_include_dirs = find(spec["llvm"].prefix, "__clang_cuda_runtime_wrapper.h") llvm_clang_include_dirs = find(spec["llvm"].prefix, "__clang_cuda_runtime_wrapper.h")
# Work around HIP_CLANG_INCLUDE_PATH-NOTFOUND
args.append( args.append(
"-DCLANG_INCLUDE_PATH:String={0}".format(os.path.dirname(llvm_clang_include_dirs[0])) "-DHIP_CLANG_INCLUDE_PATH:String={0}".format(
os.path.dirname(llvm_clang_include_dirs[0])
)
) )
else: else:
args += ["-DSPLA_GPU_BACKEND=OFF"] args += ["-DSPLA_GPU_BACKEND=OFF"]
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment