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From: Marcin Dulak <marcindulak@fedoraproject.org>
To: git-commits@fedoraproject.org
Subject: [rpms/elk] rawhide: New upstream release
Date: Sun, 19 Jul 2026 05:23:52 GMT [thread overview]
Message-ID: <178443863294.1.7350359155713836010.rpms-elk-60e20b8034af@fedoraproject.org> (raw)
A new commit has been pushed.
Repo : rpms/elk
Branch : rawhide
Commit : 60e20b8034af3c191ab0d9fb19381869fa263bdd
Author : Marcin Dulak <marcindulak@fedoraproject.org>
Date : 2026-07-19T05:23:30+00:00
Stats : +8/-365 in 4 file(s)
URL : https://src.fedoraproject.org/rpms/elk/c/60e20b8034af3c191ab0d9fb19381869fa263bdd?branch=rawhide
Log:
New upstream release
---
diff --git a/.gitignore b/.gitignore
index 21dcad7..e054c82 100644
--- a/.gitignore
+++ b/.gitignore
@@ -19,3 +19,4 @@
/elk-8.7.10.tgz
/elk-8.8.26.tgz
/elk-9.2.12.tgz
+/elk-11.0.2.tgz
diff --git a/elk-9.2.12-libxc7.patch b/elk-9.2.12-libxc7.patch
deleted file mode 100644
index f8f6031..0000000
--- a/elk-9.2.12-libxc7.patch
+++ /dev/null
@@ -1,352 +0,0 @@
-diff -up elk-9.2.12/src/libxcifc.f90.libxc7 elk-9.2.12/src/libxcifc.f90
---- elk-9.2.12/src/libxcifc.f90.libxc7 2023-12-12 13:40:28.625500442 +0000
-+++ elk-9.2.12/src/libxcifc.f90 2024-10-13 16:22:14.618260381 +0000
-@@ -5,7 +5,7 @@
-
- module libxcifc
-
--use xc_f90_lib_m
-+use xc_f03_lib_m
-
- ! libxc version number
- integer libxcv(3)
-@@ -103,7 +103,7 @@ real(8), optional, intent(out) :: wc(n),
- ! local variables
- integer nspin,fmly,id,k
- integer(c_size_t) np
--type(xc_f90_func_t) p
-+type(xc_f03_func_t) p
- ! allocatable arrays
- real(8), allocatable :: r(:,:),sigma(:,:),vrho(:,:),vsigma(:,:)
- real(8), allocatable :: lapl(:,:),t(:,:),vlapl(:,:),vtau(:,:)
-@@ -132,9 +132,9 @@ np=n
- do k=2,3
- id=xctype(k)
- if (id > 0) then
-- fmly=xc_f90_family_from_id(id)
-+ fmly=xc_f03_family_from_id(id)
- ! initialise functional
-- call xc_f90_func_init(p,id,nspin)
-+ call xc_f03_func_init(p,id,nspin)
- select case(fmly)
- case(XC_FAMILY_LDA)
- !-------------------------!
-@@ -142,23 +142,23 @@ do k=2,3
- !-------------------------!
- ! set temperature for free energy functional
- if ((id == XC_LDA_XC_KSDT).or.(id == XC_LDA_XC_GDSMFB)) then
-- call xc_f90_func_set_ext_params(p,[tempa])
-+ call xc_f03_func_set_ext_params(p,[tempa])
- end if
- if (k == 2) then
- ! exchange or a kinetic energy functional
- if (present(rho)) then
- if (present(ex)) then
-- call xc_f90_lda_exc_vxc(p,np,rho,ex,vx)
-+ call xc_f03_lda_exc_vxc(p,np,rho,ex,vx)
- else
-- call xc_f90_lda_vxc(p,np,rho,vx)
-+ call xc_f03_lda_vxc(p,np,rho,vx)
- end if
- else
- allocate(r(2,n),vrho(2,n))
- r(1,:)=rhoup(:); r(2,:)=rhodn(:)
- if (present(ex)) then
-- call xc_f90_lda_exc_vxc(p,np,r,ex,vrho)
-+ call xc_f03_lda_exc_vxc(p,np,r,ex,vrho)
- else
-- call xc_f90_lda_vxc(p,np,r,vrho)
-+ call xc_f03_lda_vxc(p,np,r,vrho)
- end if
- vxup(:)=vrho(1,:); vxdn(:)=vrho(2,:)
- deallocate(r,vrho)
-@@ -167,17 +167,17 @@ do k=2,3
- ! correlation
- if (present(rho)) then
- if (present(ec)) then
-- call xc_f90_lda_exc_vxc(p,np,rho,ec,vc)
-+ call xc_f03_lda_exc_vxc(p,np,rho,ec,vc)
- else
-- call xc_f90_lda_vxc(p,np,rho,vc)
-+ call xc_f03_lda_vxc(p,np,rho,vc)
- end if
- else
- allocate(r(2,n),vrho(2,n))
- r(1,:)=rhoup(:); r(2,:)=rhodn(:)
- if (present(ec)) then
-- call xc_f90_lda_exc_vxc(p,np,r,ec,vrho)
-+ call xc_f03_lda_exc_vxc(p,np,r,ec,vrho)
- else
-- call xc_f90_lda_vxc(p,np,r,vrho)
-+ call xc_f03_lda_vxc(p,np,r,vrho)
- end if
- vcup(:)=vrho(1,:); vcdn=vrho(2,:)
- deallocate(r,vrho)
-@@ -191,9 +191,9 @@ do k=2,3
- ! exchange or a kinetic energy functional
- if (present(rho)) then
- if (present(ex)) then
-- call xc_f90_gga_exc_vxc(p,np,rho,grho2,ex,vx,dxdgr2)
-+ call xc_f03_gga_exc_vxc(p,np,rho,grho2,ex,vx,dxdgr2)
- else
-- call xc_f90_gga_vxc(p,np,rho,grho2,vx,dxdgr2)
-+ call xc_f03_gga_vxc(p,np,rho,grho2,vx,dxdgr2)
- end if
- else
- allocate(r(2,n),sigma(3,n),vrho(2,n),vsigma(3,n))
-@@ -206,9 +206,9 @@ do k=2,3
- end if
- sigma(3,:)=gdn2(:)
- if (present(ex)) then
-- call xc_f90_gga_exc_vxc(p,np,r,sigma,ex,vrho,vsigma)
-+ call xc_f03_gga_exc_vxc(p,np,r,sigma,ex,vrho,vsigma)
- else
-- call xc_f90_gga_vxc(p,np,r,sigma,vrho,vsigma)
-+ call xc_f03_gga_vxc(p,np,r,sigma,vrho,vsigma)
- end if
- vxup(:)=vrho(1,:); vxdn(:)=vrho(2,:)
- dxdgu2(:)=vsigma(1,:)
-@@ -220,18 +220,18 @@ do k=2,3
- ! correlation
- if (present(rho)) then
- if (present(ec)) then
-- call xc_f90_gga_exc_vxc(p,np,rho,grho2,ec,vc,dcdgr2)
-+ call xc_f03_gga_exc_vxc(p,np,rho,grho2,ec,vc,dcdgr2)
- else
-- call xc_f90_gga_vxc(p,np,rho,grho2,vc,dcdgr2)
-+ call xc_f03_gga_vxc(p,np,rho,grho2,vc,dcdgr2)
- end if
- else
- allocate(r(2,n),sigma(3,n),vrho(2,n),vsigma(3,n))
- r(1,:)=rhoup(:); r(2,:)=rhodn(:)
- sigma(1,:)=gup2(:); sigma(2,:)=gupdn(:); sigma(3,:)=gdn2(:)
- if (present(ec)) then
-- call xc_f90_gga_exc_vxc(p,np,r,sigma,ec,vrho,vsigma)
-+ call xc_f03_gga_exc_vxc(p,np,r,sigma,ec,vrho,vsigma)
- else
-- call xc_f90_gga_vxc(p,np,r,sigma,vrho,vsigma)
-+ call xc_f03_gga_vxc(p,np,r,sigma,vrho,vsigma)
- end if
- vcup(:)=vrho(1,:); vcdn(:)=vrho(2,:)
- dcdgu2(:)=vsigma(1,:); dcdgud(:)=vsigma(2,:); dcdgd2(:)=vsigma(3,:)
-@@ -246,10 +246,10 @@ do k=2,3
- ! exchange or a kinetic energy functional
- if (present(rho)) then
- if (present(ex)) then
-- call xc_f90_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ex,vx,dxdgr2, &
-+ call xc_f03_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ex,vx,dxdgr2, &
- dxdg2r,wx)
- else
-- call xc_f90_mgga_vxc(p,np,rho,grho2,g2rho,tau,vx,dxdgr2,dxdg2r,wx)
-+ call xc_f03_mgga_vxc(p,np,rho,grho2,g2rho,tau,vx,dxdgr2,dxdg2r,wx)
- end if
- else
- allocate(r(2,n),sigma(3,n),lapl(2,n),t(2,n))
-@@ -264,10 +264,10 @@ do k=2,3
- lapl(1,:)=g2up(:); lapl(2,:)=g2dn(:)
- t(1,:)=tauup(:); t(2,:)=taudn(:)
- if (present(ex)) then
-- call xc_f90_mgga_exc_vxc(p,np,r,sigma,lapl,t,ex,vrho,vsigma,vlapl, &
-+ call xc_f03_mgga_exc_vxc(p,np,r,sigma,lapl,t,ex,vrho,vsigma,vlapl, &
- vtau)
- else
-- call xc_f90_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau)
-+ call xc_f03_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau)
- end if
- vxup(:)=vrho(1,:); vxdn(:)=vrho(2,:)
- dxdgu2(:)=vsigma(1,:); dxdgd2(:)=vsigma(3,:)
-@@ -281,10 +281,10 @@ do k=2,3
- ! correlation
- if (present(rho)) then
- if (present(ec)) then
-- call xc_f90_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ec,vc,dcdgr2, &
-+ call xc_f03_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ec,vc,dcdgr2, &
- dcdg2r,wc)
- else
-- call xc_f90_mgga_vxc(p,np,rho,grho2,g2rho,tau,vc,dcdgr2,dcdg2r,wc)
-+ call xc_f03_mgga_vxc(p,np,rho,grho2,g2rho,tau,vc,dcdgr2,dcdg2r,wc)
- end if
- else
- allocate(r(2,n),sigma(3,n),lapl(2,n),t(2,n))
-@@ -294,10 +294,10 @@ do k=2,3
- lapl(1,:)=g2up(:); lapl(2,:)=g2dn(:)
- t(1,:)=tauup(:); t(2,:)=taudn(:)
- if (present(ec)) then
-- call xc_f90_mgga_exc_vxc(p,np,r,sigma,lapl,t,ec,vrho,vsigma,vlapl, &
-+ call xc_f03_mgga_exc_vxc(p,np,r,sigma,lapl,t,ec,vrho,vsigma,vlapl, &
- vtau)
- else
-- call xc_f90_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau)
-+ call xc_f03_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau)
- end if
- vcup(:)=vrho(1,:); vcdn(:)=vrho(2,:)
- dcdgu2(:)=vsigma(1,:); dcdgud(:)=vsigma(2,:); dcdgd2(:)=vsigma(3,:)
-@@ -315,7 +315,7 @@ do k=2,3
- stop
- end select
- ! destroy functional
-- call xc_f90_func_end(p)
-+ call xc_f03_func_end(p)
- else
- ! case when id=0
- if (k == 2) then
-@@ -364,7 +364,7 @@ real(8), optional, intent(out) :: fxc(n)
- ! local variables
- integer nspin,fmly,id,k
- integer(c_size_t) np
--type(xc_f90_func_t) p
-+type(xc_f03_func_t) p
- ! allocatable arrays
- real(8), allocatable :: r(:,:),f(:,:)
- np=n
-@@ -387,9 +387,9 @@ if (present(fxcdd)) fxcdd(:)=0.d0
- do k=2,3
- id=fxctype(k)
- if (id <= 0) cycle
-- fmly=xc_f90_family_from_id(id)
-+ fmly=xc_f03_family_from_id(id)
- ! initialise functional
-- call xc_f90_func_init(p,id,nspin)
-+ call xc_f03_func_init(p,id,nspin)
- select case(fmly)
- case(XC_FAMILY_LDA)
- !-------------------------!
-@@ -397,13 +397,13 @@ do k=2,3
- !-------------------------!
- if (present(rho)) then
- allocate(f(1,n))
-- call xc_f90_lda_fxc(p,np,rho,f)
-+ call xc_f03_lda_fxc(p,np,rho,f)
- fxc(:)=fxc(:)+f(1,:)
- deallocate(f)
- else
- allocate(r(2,n),f(3,n))
- r(1,:)=rhoup(:); r(2,:)=rhodn(:)
-- call xc_f90_lda_fxc(p,np,r,f)
-+ call xc_f03_lda_fxc(p,np,r,f)
- fxcuu(:)=fxcuu(:)+f(1,:)
- fxcud(:)=fxcud(:)+f(2,:)
- fxcdd(:)=fxcdd(:)+f(3,:)
-@@ -418,7 +418,7 @@ do k=2,3
- stop
- end select
- ! destroy functional
-- call xc_f90_func_end(p)
-+ call xc_f03_func_end(p)
- end do
- end subroutine
-
-@@ -433,10 +433,10 @@ real(8), intent(out) :: hybridc
- ! local variables
- integer k,id,fmly,g
- character(128) name
--type(xc_f90_func_t) p
-+type(xc_f03_func_t) p
- ! check version is compatible
--call xc_f90_version(libxcv(1),libxcv(2),libxcv(3))
--if (libxcv(1) /= 6) then
-+call xc_f03_version(libxcv(1),libxcv(2),libxcv(3))
-+if (libxcv(1) /= 6 .and. libxcv(1) /= 7) then
- write(*,*)
- write(*,'("Error(libxcifc): incompatible Libxc version : ",I2.2,".",I3.3,".",&
- &I3.3)') libxcv(:)
-@@ -455,7 +455,7 @@ do k=2,3
- id=xctype(k)
- if (id <= 0) cycle
- ! initialise functional
-- call xc_f90_func_init(p,id,XC_UNPOLARIZED)
-+ call xc_f03_func_init(p,id,XC_UNPOLARIZED)
- !-----------------------!
- ! gradient type !
- !-----------------------!
-@@ -479,7 +479,7 @@ do k=2,3
- !----------------------------!
- ! hybrid functionals !
- !----------------------------!
-- fmly=xc_f90_family_from_id(id)
-+ fmly=xc_f03_family_from_id(id)
- ! hybrid GGA functionals
- if (fmly == XC_FAMILY_HYB_GGA) then
- if (k == 2) then
-@@ -490,36 +490,36 @@ do k=2,3
- stop
- end if
- ! set the hybrid mixing coefficient
-- hybridc=xc_f90_hyb_exx_coef(p)
-+ hybridc=xc_f03_hyb_exx_coef(p)
- hybrid=.true.
- end if
- !--------------------------------!
- ! functional description !
- !--------------------------------!
-- name=xc_f90_functional_get_name(id)
-+ name=xc_f03_functional_get_name(id)
- if (k == 2) then
- xcdescr=trim(name)
- else
- xcdescr=trim(xcdescr)//'; '//trim(name)
- end if
- ! destroy functional
-- call xc_f90_func_end(p)
-+ call xc_f03_func_end(p)
- end do
- end subroutine
-
- integer function grad(p)
- implicit none
- ! arguments
--type(xc_f90_func_t), intent(in) :: p
-+type(xc_f03_func_t), intent(in) :: p
- ! local variables
--type(xc_f90_func_info_t) info
--type(xc_f90_func_t) pa
-+type(xc_f03_func_info_t) info
-+type(xc_f03_func_t) pa
- integer fmly,flg,knd
- integer naux,i
- ! allocatable arrays
- integer, allocatable :: ida(:)
--info=xc_f90_func_get_info(p)
--fmly=xc_f90_func_info_get_family(info)
-+info=xc_f03_func_get_info(p)
-+fmly=xc_f03_func_info_get_family(info)
- select case(fmly)
- case(XC_FAMILY_LDA)
- ! no gradients required
-@@ -528,7 +528,7 @@ case(XC_FAMILY_GGA,XC_FAMILY_HYB_GGA)
- ! GGA gradients required
- grad=2
- case(XC_FAMILY_MGGA)
-- flg=xc_f90_func_info_get_flags(info)
-+ flg=xc_f03_func_info_get_flags(info)
- if (iand(flg,XC_FLAGS_NEEDS_LAPLACIAN) == 0) then
- ! tau and no Laplacian
- grad=4
-@@ -537,20 +537,20 @@ case(XC_FAMILY_MGGA)
- grad=5
- end if
- ! check if tau is not required
-- knd=xc_f90_func_info_get_kind(info)
-+ knd=xc_f03_func_info_get_kind(info)
- if (knd == XC_KINETIC) then
- ! this is a kinetic energy functional
- grad=3
- else
- ! this is an exchange and/or correlation functional
-- naux=xc_f90_num_aux_funcs(p)
-+ naux=xc_f03_num_aux_funcs(p)
- allocate(ida(naux))
-- call xc_f90_aux_func_ids(p,ida)
-+ call xc_f03_aux_func_ids(p,ida)
- do i=1,naux
-- call xc_f90_func_init(pa,ida(i),XC_UNPOLARIZED)
-- info=xc_f90_func_get_info(pa)
-- knd=xc_f90_func_info_get_kind(info)
-- call xc_f90_func_end(pa)
-+ call xc_f03_func_init(pa,ida(i),XC_UNPOLARIZED)
-+ info=xc_f03_func_get_info(pa)
-+ knd=xc_f03_func_info_get_kind(info)
-+ call xc_f03_func_end(pa)
- if (knd == XC_KINETIC) then
- ! this is a deorbitalised functional and does not require tau
- grad=3
diff --git a/elk.spec b/elk.spec
index 0653a10..f10c7af 100644
--- a/elk.spec
+++ b/elk.spec
@@ -35,14 +35,14 @@ ExclusiveArch: x86_64 %{ix86} aarch64 %{arm} %{power64}
%endif
%global FFTW -L%{_libdir} -lfftw3 -lfftw3f
%if 0%{?fedora} >= 25 || 0%{?rhel} >= 9
-%global LIBXC -L%{_libdir} -lxc -lxcf03
+%global LIBXC -L%{_libdir} -lxcf03 -lxc
%else
%global LIBXC -L%{_libdir} -lxc
%endif
Name: elk
-Version: 9.2.12
-Release: 9%{?dist}
+Version: 11.0.2
+Release: 1%{?dist}
Summary: An all-electron full-potential linearised augmented-plane wave code
# Automatically converted from old format: GPLv3+ - review is highly recommended.
@@ -50,9 +50,6 @@ License: GPL-3.0-or-later
URL: http://elk.sourceforge.net/
Source0: https://downloads.sourceforge.net/project/%{name}/%{name}-%{version}.tgz
-# Patch for libxc 7 compatibility: standard Fortran interface has been called libxcf03 since libxc 3
-Patch0: elk-9.2.12-libxc7.patch
-
BuildRequires: patch
BuildRequires: time
@@ -130,12 +127,6 @@ This package contains the common binaries.
%prep
%setup -q -n %{name}-%{version}
-%patch 0 -p 1 -b .libxc7
-
-%if 0%{?fedora} >= 41
-# Libxc 7 split off the functionals into a different module
-sed -i 's|use xc_f03_lib_m|use xc_f03_lib_m\nuse xc_f03_funcs_m|g' src/libxcifc.f90
-%endif
# create common make.inc.common
# default serial fortran
@@ -319,6 +310,9 @@ mv tests.orig tests
%changelog
+* Sat Jul 18 2026 Marcin Dulak <marcindulak@fedoraproject.org> - 11.0.2-1
+- New upstream release
+
* Wed Jul 15 2026 Fedora Release Engineering <releng@fedoraproject.org> - 9.2.12-9
- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
diff --git a/sources b/sources
index 86edca6..78094f6 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (elk-9.2.12.tgz) = c28cbdaeac701a1ec226100756be2df3d78576abf2ee25f7bb140f7438a4bc9008a5c133c1c158a6ccc47f33cab2f91169884ab858f083a56eaa4b91fe24e749
+SHA512 (elk-11.0.2.tgz) = eb7be69c6c7c35fc411700f5fa5eedfba60399658dbc9c84c8142f4493de226e4aa13b106f030dbbec6c57a62444f62e2eec228f7157cf134f28a328d3bf15f6
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