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FoX no longer the default (not sure how to do that in cmake)

This commit is contained in:
Paolo Giannozzi 2022-07-08 20:49:48 +02:00
parent 57daf7a615
commit 0c8d955468
14 changed files with 83 additions and 45 deletions
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10
CPV/src/cp_restart_new.f90
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@ -28,14 +28,14 @@ MODULE cp_restart_new
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast
USE matrix_inversion
#if defined (__outfoxed)
USE wxml
USE dom, ONLY : Node, parseFile, item, getElementsByTagname, &
#if defined (__fox)
USE FoX_wxml
USE FoX_dom, ONLY : Node, parseFile, item, getElementsByTagname, &
hasAttribute, extractDataAttribute, &
extractDataContent, destroy
#else
USE FoX_wxml
USE FoX_dom, ONLY : Node, parseFile, item, getElementsByTagname, &
USE wxml
USE dom, ONLY : Node, parseFile, item, getElementsByTagname, &
hasAttribute, extractDataAttribute, &
extractDataContent, destroy
#endif

2
Doc/user_guide.tex
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@ -606,7 +606,7 @@ is between bracket:\\
\\
and the following optional packages:\\
\begin{tabular}{ll}
\texttt{--with-fox} & Use official FoX library instead of built-in replacement (default:yes)\\
\texttt{--with-fox} & Use official FoX library instead of built-in replacement (default:no)\\
\texttt{--with-scalapack}& (yes$|$no$|$intel) Use scalapack if available. \\
&Set to \texttt{intel} to use Intel MPI and BLACS (default: use OpenMPI)\\
\texttt{--with-elpa-include}& Specify full path of ELPA include and modules

4
Modules/fox_init_module.f90
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@ -1,5 +1,5 @@
MODULE fox_init_module
#if ! defined(__outfoxed)
#if defined(__fox)
USE mp, ONLY: mp_bcast, mp_barrier
USE io_global, ONLY: ionode, ionode_id
USE mp_images, ONLY: intra_image_comm
@ -12,7 +12,7 @@ PUBLIC :: fox_init
CONTAINS
SUBROUTINE fox_init()
INTEGER :: errcodes(3)
#if ! defined(__outfoxed)
#if defined(__fox)
IF (ionode) THEN
call setup_io()
errcodes(1) = io_err

8
Modules/qes_read_module.f90
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@ -12,10 +12,10 @@ MODULE qes_read_module
!
! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
!
#if defined (__outfoxed)
USE dom
#else
#if defined (__fox)
USE FoX_dom
#else
USE dom
#endif
USE qes_types_module
!
@ -14931,4 +14931,4 @@ MODULE qes_read_module
END SUBROUTINE qes_read_rismlaue
!
!
END MODULE qes_read_module
END MODULE qes_read_module

8
Modules/qes_write_module.f90
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@ -11,10 +11,10 @@ MODULE qes_write_module
!
! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
!
#if defined (__outfoxed)
USE wxml
#else
#if defined (__fox)
USE FoX_wxml
#else
USE wxml
#endif
USE qes_types_module
!
@ -3542,4 +3542,4 @@ MODULE qes_write_module
END SUBROUTINE qes_write_rismlaue
!
END MODULE qes_write_module
END MODULE qes_write_module

16
Modules/qexsd.f90
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@ -30,18 +30,18 @@ MODULE qexsd_module
USE qes_reset_module, ONLY : qes_reset
USE qes_init_module, ONLY : qes_init
!
#if defined (__outfoxed)
USE wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
xml_NewElement, xml_addAttribute, xml_addComment,&
xml_AddCharacters, xml_EndElement, xml_Close
USE dom, ONLY : parseFile, item, getElementsByTagname, &
destroy, nodeList, Node
#else
#if defined (__fox)
USE FoX_wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
xml_NewElement, xml_addAttribute, xml_addComment,&
xml_AddCharacters, xml_EndElement, xml_Close
USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, &
destroy, nodeList, Node
#else
USE wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
xml_NewElement, xml_addAttribute, xml_addComment,&
xml_AddCharacters, xml_EndElement, xml_Close
USE dom, ONLY : parseFile, item, getElementsByTagname, &
destroy, nodeList, Node
#endif
!
IMPLICIT NONE
@ -149,7 +149,7 @@ CONTAINS
CALL qes_reset (parallel_info)
IF ( check_file_exst(input_xml_schema_file) ) THEN
CALL xml_addComment( XF = qexsd_xf, COMMENT= "")
#if ! defined(__outfoxed)
#if defined(__fox)
CALL qexsd_cp_line_by_line(ounit ,input_xml_schema_file, spec_tag="input")
#else
CALL qexsd_cp_line_by_line(qexsd_xf%unit,input_xml_schema_file, spec_tag="input")

6
Modules/read_mol.f90
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@ -17,10 +17,10 @@ MODULE read_mol_module
USE molecule_const, ONLY : RY_TO_KJMOLm1, RY_TO_KCALMOLm1, BOHRm3_TO_MOLCMm3, BOHRm3_TO_MOLLm1
USE molecule_types, ONLY : molecule, deallocate_molecule
USE upf_utils, ONLY : version_compare
#if defined(__outfoxed)
USE dom
#else
#if defined(__fox)
USE FoX_dom
#else
USE dom
#endif
!
IMPLICIT NONE

8
Modules/xml_io_rism.f90
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@ -13,12 +13,12 @@ MODULE xml_io_rism
! ... this module contains subroutines used to read and write
! ... 1D- and 3D-RISM data in XML format
!
#if defined(__outfoxed)
USE dom
USE wxml
#else
#if defined(__fox)
USE FoX_dom
USE FoX_wxml
#else
USE dom
USE wxml
#endif
USE constants, ONLY : eps8
USE fft_types, ONLY : fft_type_descriptor

6
PP/src/globalmod.f90
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@ -44,11 +44,11 @@ subroutine read_xml_input ()
!
use qes_read_module, ONLY : qes_read
use qes_types_module, ONLY : band_structure_type, atomic_structure_type, symmetries_type, basis_set_type
#if defined (__outfoxed)
USE dom, ONLY : parseFile, node, item, getElementsByTagname, &
#if defined (__fox)
USE FoX_dom, ONLY : parseFile, node, item, getElementsByTagname, &
destroy
#else
USE FoX_dom, ONLY : parseFile, node, item, getElementsByTagname, &
USE dom, ONLY : parseFile, node, item, getElementsByTagname, &
destroy
#endif
use input_parameters, ONLY : nkstot

6
PP/src/vasp_xml_module.f90
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@ -19,12 +19,12 @@ MODULE vasp_xml
! vasp_readschema_* read variables into internal varables
!
USE kinds, ONLY : DP
#if defined (__outfoxed)
USE dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
#if defined (__fox)
USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
nodeList, Node, getLength, getTagName, hasAttribute, &
extractDataContent, extractDataAttribute
#else
USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
USE dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
nodeList, Node, getLength, getTagName, hasAttribute, &
extractDataContent, extractDataAttribute
#endif

1
include/defs.h.README
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@ -62,6 +62,7 @@ Libraries:
(obsolete?)
__SX6 Use MathKeisan libraries for NEC SX machines
ASL, MICRO SX-6 specific libraries (obsolescent)
__fox Use true FoX library instead of built-in replacement
Signals:
__PTRACE Enable traceback

16
install/configure vendored
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@ -665,6 +665,7 @@ mpi_libs
mass_line
mass_libs
foxlibs
foxmods
extfox
libxc_line
LIBS_LIBXC
@ -1444,7 +1445,7 @@ Optional Packages:
--with-libxc-include=DIR
Directory where libxc Fortran headers were
installed.
--with-fox use FoX library (default: yes)
--with-fox use FoX library (default: no)
--with-scalapack (yes|no|intel) Use scalapack if available. Set to
"intel" to use Intel MPI and blacs (default: use
openMPI)
@ -5901,25 +5902,27 @@ fi
# Check whether --with-fox was given.
if test "${with_fox+set}" = set; then :
withval=$with_fox; if test "$withval" = "no" ; then
with_fox=0
else
withval=$with_fox; if test "$withval" = "yes" ; then
with_fox=1
else
with_fox=0
fi
else
with_fox=1
with_fox=0
fi
# Use internal code for xml read/write
if test "$with_fox" -eq 0 ; then
try_dflags="$try_dflags -D__outfoxed"
extfox=""
foxmods=""
foxlibs=""
else
extfox="libfox"
foxmods="\$(MOD_FLAG)\$(TOPDIR)/FoX/finclude"
foxlibs="-L\$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys "
try_iflags="$try_iflags -I\$(TOPDIR)/FoX/finclude "
try_dflags="$try_dflags -D__fox"
fi
@ -5928,6 +5931,7 @@ fi
# Checking for IBM MASS library...

33
install/m4/x_ac_qe_fox.m4 Normal file
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@ -0,0 +1,33 @@
# Copyright (C) 2022 Quantum ESPRESSO Foundation
AC_DEFUN([X_AC_QE_FOX], [
AC_ARG_WITH(fox,
[AS_HELP_STRING([--with-fox],
[use FoX library (default: no)])],
[if test "$withval" = "yes" ; then
with_fox=1
else
with_fox=0
fi],
[with_fox=0])
# Use internal code for xml read/write
if test "$with_fox" -eq 0 ; then
extfox=""
foxmods=""
foxlibs=""
else
extfox="libfox"
foxmods="\$(MOD_FLAG)\$(TOPDIR)/FoX/finclude"
foxlibs="-L\$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys "
try_iflags="$try_iflags -I\$(TOPDIR)/FoX/finclude "
try_dflags="$try_dflags -D__fox"
fi
AC_SUBST(extfox)
AC_SUBST(foxmods)
AC_SUBST(foxlibs)
]
)

4
install/make.inc.in
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@ -66,8 +66,7 @@ BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \
$(MOD_FLAG)$(TOPDIR)/LAXlib \
$(MOD_FLAG)$(TOPDIR)/UtilXlib \
$(MOD_FLAG)$(TOPDIR)/MBD \
$(MOD_FLAG)$(TOPDIR)/KS_Solvers \
$(MOD_FLAG)$(TOPDIR)/FoX/finclude
$(MOD_FLAG)$(TOPDIR)/KS_Solvers $(FOX_MOD)
# If A depends upon B, A should come before B in the list below
# (most compilers don't care but some don't resolve cross links)
@ -160,6 +159,7 @@ HDF5_LIBS = @hdf5_libs@
# FOX
FOX = @extfox@
FOX_MOD = @foxmods@
FOX_LIB = @foxlibs@
FOX_FLAGS = @foxflags@