comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Move __DATA_DIR to C code to avoid Fortran's line length limit

Browse source
This commit is contained in:
Ole Schütt 2025-10-02 13:44:02 +02:00 • committed by Ole Schütt
parent b396de2029
commit b9da3089cf
4 changed files with 60 additions and 13 deletions
Download patch file Download diff file Expand all files Collapse all files

2
cmake/CompilerConfiguration.cmake
View file

@ -35,7 +35,7 @@ endif()
# Baseline
add_compile_options(
"$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-std=f2008;-ffree-form;-ffree-line-length-none;-fimplicit-none>"
"$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-std=f2008;-ffree-form;-fimplicit-none>"
"$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-g;-fno-omit-frame-pointer;-fbacktrace>"
"$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:$<$<VERSION_GREATER_EQUAL:${CMAKE_Fortran_COMPILER_VERSION},11>:-fallow-argument-mismatch>>"
"$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-Wno-deprecated-declarations;-Wno-maybe-uninitialized;-Wuninitialized;-Wuse-without-only>"

9
src/CMakeLists.txt
View file

@ -1385,7 +1385,14 @@ list(
xc/xc_xpbe_hole_t_c_lr.F
xc/xc_xwpbe.F)
list(APPEND CP2K_SRCS_C sockets.c base/machine_cpuid.c base/openmp_trace.c)
list(
APPEND
CP2K_SRCS_C
sockets.c
base/machine_cpuid.c
base/openmp_trace.c
base/openmp_trace.c
common/cp_data_dir.c)
set(CP2K_OFFLOAD_SRCS_C offload/offload_buffer.c offload/offload_library.c
offload/offload_mempool.c)

26
src/common/cp_data_dir.c Normal file
View file

@ -0,0 +1,26 @@
/*----------------------------------------------------------------------------*/
/* CP2K: A general program to perform molecular dynamics simulations */
/* Copyright 2000-2025 CP2K developers group <https://cp2k.org> */
/* */
/* SPDX-License-Identifier: GPL-2.0-or-later */
/*----------------------------------------------------------------------------*/
#include <stdlib.h>
// Since __DATA_DIR can be arbitrarily long we must not let the preprocessor
// expand that macro in Fortran code as it could exceed the line length limit.
static const char *data_dir = __DATA_DIR;
/*******************************************************************************
* \brief Returns path of data directory if set, otherwise an empty string.
* \author Ole Schuett
******************************************************************************/
const char *get_data_dir() {
const char *overwrite = getenv("CP2K_DATA_DIR");
if (overwrite != NULL) {
return overwrite;
}
return data_dir;
}
// EOF

36
src/common/cp_files.F
View file

@ -14,7 +14,10 @@
!> \author Matthias Krack (MK)
! **************************************************************************************************
MODULE cp_files
USE ISO_C_BINDING, ONLY: C_CHAR,&
C_F_POINTER,&
C_NULL_CHAR,&
C_PTR
USE kinds, ONLY: default_path_length
USE machine, ONLY: default_input_unit,&
default_output_unit,&
@ -551,19 +554,30 @@ CONTAINS
!> \return ...
!> \author Ole Schuett
! **************************************************************************************************
FUNCTION get_data_dir() RESULT(data_dir_path)
CHARACTER(LEN=default_path_length) :: data_dir_path
FUNCTION get_data_dir() RESULT(res)
CHARACTER(len=default_path_length) :: res
INTEGER :: stat
CHARACTER(LEN=1, KIND=C_CHAR), DIMENSION(:), &
POINTER :: path_f
INTEGER :: i
TYPE(C_PTR) :: path_c
INTERFACE
FUNCTION get_data_dir_c() BIND(C, name="get_data_dir")
IMPORT :: C_PTR
TYPE(C_PTR) :: get_data_dir_c
END FUNCTION get_data_dir_c
END INTERFACE
CALL GET_ENVIRONMENT_VARIABLE("CP2K_DATA_DIR", data_dir_path, status=stat)
IF (stat == 0) RETURN
path_c = get_data_dir_c()
CALL C_F_POINTER(path_c, path_f, shape=(/default_path_length/))
#if defined(__DATA_DIR)
data_dir_path = __DATA_DIR
#else
data_dir_path = "" !data-dir not set
#endif
res = ""
DO i = 1, default_path_length
IF (path_f(i) == C_NULL_CHAR) RETURN
res(i:i) = path_f(i)
END DO
CPABORT("CP2K_DATA_DIR path is too long")
END FUNCTION get_data_dir