cp2k: update to 2025.1

mingw-w64-cp2k/001-fix-build-on-mingw-w64.patch

@@ -0,0 +1,99 @@
+--- a/src/ipi_server.F
++++ b/src/ipi_server.F
+@@ -150,6 +150,12 @@
+    SUBROUTINE shutdown_server(ipi_env)
+       TYPE(ipi_environment_type), POINTER                :: ipi_env
+ 
++#ifdef __NO_SOCKETS
++      CHARACTER(len=*), PARAMETER :: routineN = 'shutdown_server'
++      INTEGER                                  :: handle
++      CALL timeset(routineN, handle)
++      CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
++#else
+       CHARACTER(len=msglength), PARAMETER                :: msg = "EXIT"
+ 
+       INTEGER                                            :: output_unit
+@@ -158,6 +164,7 @@
+       WRITE (output_unit, *) "@ i–PI: Shutting down server."
+       CALL writebuffer(ipi_env%sockfd, msg, msglength)
+       CALL close_socket(ipi_env%sockfd)
++#endif
+    END SUBROUTINE shutdown_server
+ 
+ ! **************************************************************************************************
+@@ -168,6 +175,12 @@
+    SUBROUTINE request_forces(ipi_env)
+       TYPE(ipi_environment_type), POINTER                :: ipi_env
+ 
++#ifdef __NO_SOCKETS
++      CHARACTER(len=*), PARAMETER :: routineN = 'request_forces'
++      INTEGER                                  :: handle
++      CALL timeset(routineN, handle)
++      CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
++#else
+       CHARACTER(len=msglength)                           :: msgbuffer
+       INTEGER                                            :: comm_socket, i, nAtom, p, xyz
+       REAL(kind=dp)                                      :: energy
+@@ -206,8 +219,9 @@
+          END DO
+       END DO
+       CALL ipi_env_set(ipi_env=ipi_env, ipi_energy=energy, ipi_forces=forces)
++#endif
+    END SUBROUTINE request_forces
+-
++#ifndef __NO_SOCKETS
+ ! **************************************************************************************************
+ !> \brief ...
+ !> \param sockfd ...
+@@ -238,7 +252,7 @@
+       CALL writebuffer(sockfd, msg, msglength)
+       CALL get_header(sockfd, buffer)
+    END SUBROUTINE ask_status
+-
++#endif
+ ! **************************************************************************************************
+ !> \brief ...
+ !> \param sockfd ...
+@@ -256,6 +270,12 @@
+          OPTIONAL                                        :: virial
+       CHARACTER(len=:), INTENT(OUT), OPTIONAL, POINTER   :: extra
+ 
++#ifdef __NO_SOCKETS
++      CHARACTER(len=*), PARAMETER :: routineN = 'ask_getforce'
++      INTEGER                                  :: handle
++      CALL timeset(routineN, handle)
++      CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
++#else
+       CHARACTER(len=msglength), PARAMETER                :: msg = "GETFORCE"
+ 
+       CHARACTER(len=:), ALLOCATABLE                      :: extra_buffer
+@@ -285,6 +305,7 @@
+       IF (PRESENT(forces)) forces = RESHAPE(forces_buffer, shape=[3, nAtom])
+       IF (PRESENT(virial)) virial = RESHAPE(virial_buffer, shape=[3, 3])
+       IF (PRESENT(extra)) extra = extra_buffer
++#endif
+    END SUBROUTINE ask_getforce
+ 
+ ! **************************************************************************************************
+@@ -296,6 +317,12 @@
+       INTEGER, INTENT(IN)                                :: sockfd
+       TYPE(cp_subsys_type), POINTER                      :: subsys
+ 
++#ifdef __NO_SOCKETS
++      CHARACTER(len=*), PARAMETER :: routineN = 'send_posdata'
++      INTEGER                                  :: handle
++      CALL timeset(routineN, handle)
++      CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
++#else
+       CHARACTER(len=msglength), PARAMETER                :: msg = "POSDATA"
+ 
+       INTEGER                                            :: i, nAtom, p, xyz
+@@ -323,7 +350,7 @@
+          END DO
+       END DO
+       CALL writebuffer(sockfd, particle_buffer, nAtom*3)
+-
++#endif
+    END SUBROUTINE send_posdata
+ 
+ END MODULE ipi_server

mingw-w64-cp2k/PKGBUILD

@@ -3,8 +3,8 @@
 _realname=cp2k
 pkgbase=mingw-w64-${_realname}
 pkgname=("${MINGW_PACKAGE_PREFIX}-${_realname}")
-pkgver=2024.1
+pkgver=2025.1
-pkgrel=2
+pkgrel=1
 pkgdesc="A quantum chemistry and solid state physics software package (mingw-w64)"
 arch=('any')
 mingw_arch=('ucrt64')
@@ -25,13 +25,14 @@ makedepends=("${MINGW_PACKAGE_PREFIX}-cc"
              "${MINGW_PACKAGE_PREFIX}-ninja"
              #$([[ ${CARCH} != x86_64 ]] || echo "${MINGW_PACKAGE_PREFIX}-libxsmm")
              "${MINGW_PACKAGE_PREFIX}-python")
-source=("https://github.com/cp2k/cp2k/releases/download/v${pkgver}/${_realname}-${pkgver}.tar.bz2")
+source=("https://github.com/cp2k/cp2k/releases/download/v${pkgver}/${_realname}-${pkgver}.tar.bz2"
-sha256sums=('a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f')
+        "001-fix-build-on-mingw-w64.patch")
-noextract=("${_realname}-${pkgver}.tar.bz2")
+sha256sums=('65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d'
+            'd60efc3d43e55aef81480794b698ccbcb40cf4d936859ac64b69436c00dc713d')
 
 prepare() {
-  echo "Extracting ${_realname}-${pkgver}.tar.bz2..."
+  cd ${_realname}-${pkgver}
-  tar -xjf ${_realname}-${pkgver}.tar.bz2 || true
+  patch -p1 -i "${srcdir}"/001-fix-build-on-mingw-w64.patch
 }
 
 build() {