zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

MODYLAS: New package (#16317)

Browse Source
This commit is contained in:
Toyohisa Kameyama 2020-04-28 00:57:14 +09:00 committed by GitHub
parent 5938499be7
commit d59f7398a3
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 477 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
var/spack/repos/builtin/packages/modylas/gcc_format.patch Executable file
View File

@ -0,0 +1,13 @@
diff --git a/source/src/parse_f.f b/source/src/parse_f.f
index c58f90e..37821dd 100644
--- a/source/src/parse_f.f
+++ b/source/src/parse_f.f
@@ -360,7 +360,7 @@
stop
endif
- 9000 format('ERROR: the order of atoms is wrong:',i)
+ 9000 format('ERROR: the order of atoms is wrong:',i8)
return
end

418
var/spack/repos/builtin/packages/modylas/makefile.patch Executable file
View File

@ -0,0 +1,418 @@
diff --git a/source/src/Makefile.am b/source/src/Makefile.am
index 5a41380..1807821 100644
--- a/source/src/Makefile.am
+++ b/source/src/Makefile.am
@@ -21,6 +21,7 @@ modylas_mdtrj2xyz_SOURCES = version.f fmodules.f MAP_module.f \
parse_f.f parse_input.f mdff.f
if HAVE_MPI
bin_PROGRAMS += modylas
+FCFLAGS += -DMPIPARA
endif
FCCOMPILE = $(FC) $(AM_FCFLAGS) $(FCFLAGS)
FCLD = $(FC)
diff --git a/source/src/Makefile.in b/source/src/Makefile.in
index c0f5dca..7c1988f 100644
--- a/source/src/Makefile.in
+++ b/source/src/Makefile.in
@@ -1,9 +1,8 @@
-# Makefile.in generated by automake 1.11.1 from Makefile.am.
+# Makefile.in generated by automake 1.16.1 from Makefile.am.
# @configure_input@
-# Copyright (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002,
-# 2003, 2004, 2005, 2006, 2007, 2008, 2009 Free Software Foundation,
-# Inc.
+# Copyright (C) 1994-2018 Free Software Foundation, Inc.
+
# This Makefile.in is free software; the Free Software Foundation
# gives unlimited permission to copy and/or distribute it,
# with or without modifications, as long as this notice is preserved.
@@ -16,6 +15,61 @@
@SET_MAKE@
VPATH = @srcdir@
+am__is_gnu_make = { \
+ if test -z '$(MAKELEVEL)'; then \
+ false; \
+ elif test -n '$(MAKE_HOST)'; then \
+ true; \
+ elif test -n '$(MAKE_VERSION)' && test -n '$(CURDIR)'; then \
+ true; \
+ else \
+ false; \
+ fi; \
+}
+am__make_running_with_option = \
+ case $${target_option-} in \
+ ?) ;; \
+ *) echo "am__make_running_with_option: internal error: invalid" \
+ "target option '$${target_option-}' specified" >&2; \
+ exit 1;; \
+ esac; \
+ has_opt=no; \
+ sane_makeflags=$$MAKEFLAGS; \
+ if $(am__is_gnu_make); then \
+ sane_makeflags=$$MFLAGS; \
+ else \
+ case $$MAKEFLAGS in \
+ *\\[\ \ ]*) \
+ bs=\\; \
+ sane_makeflags=`printf '%s\n' "$$MAKEFLAGS" \
+ | sed "s/$$bs$$bs[$$bs $$bs ]*//g"`;; \
+ esac; \
+ fi; \
+ skip_next=no; \
+ strip_trailopt () \
+ { \
+ flg=`printf '%s\n' "$$flg" | sed "s/$$1.*$$//"`; \
+ }; \
+ for flg in $$sane_makeflags; do \
+ test $$skip_next = yes && { skip_next=no; continue; }; \
+ case $$flg in \
+ *=*|--*) continue;; \
+ -*I) strip_trailopt 'I'; skip_next=yes;; \
+ -*I?*) strip_trailopt 'I';; \
+ -*O) strip_trailopt 'O'; skip_next=yes;; \
+ -*O?*) strip_trailopt 'O';; \
+ -*l) strip_trailopt 'l'; skip_next=yes;; \
+ -*l?*) strip_trailopt 'l';; \
+ -[dEDm]) skip_next=yes;; \
+ -[JT]) skip_next=yes;; \
+ esac; \
+ case $$flg in \
+ *$$target_option*) has_opt=yes; break;; \
+ esac; \
+ done; \
+ test $$has_opt = yes
+am__make_dryrun = (target_option=n; $(am__make_running_with_option))
+am__make_keepgoing = (target_option=k; $(am__make_running_with_option))
pkgdatadir = $(datadir)/@PACKAGE@
pkgincludedir = $(includedir)/@PACKAGE@
pkglibdir = $(libdir)/@PACKAGE@
@@ -35,13 +89,13 @@ POST_UNINSTALL = :
bin_PROGRAMS = modylas-text2bin$(EXEEXT) modylas-mdtrj2xyz$(EXEEXT) \
$(am__EXEEXT_1)
@HAVE_MPI_TRUE@am__append_1 = modylas
+@HAVE_MPI_TRUE@am__append_2 = -DMPIPARA
subdir = src
-DIST_COMMON = $(srcdir)/Doxyfile.in $(srcdir)/Makefile.am \
- $(srcdir)/Makefile.in
ACLOCAL_M4 = $(top_srcdir)/aclocal.m4
am__aclocal_m4_deps = $(top_srcdir)/configure.in
am__configure_deps = $(am__aclocal_m4_deps) $(CONFIGURE_DEPENDENCIES) \
$(ACLOCAL_M4)
+DIST_COMMON = $(srcdir)/Makefile.am $(am__DIST_COMMON)
mkinstalldirs = $(install_sh) -d
CONFIG_HEADER = $(top_builddir)/config.h
CONFIG_CLEAN_FILES = Doxyfile
@@ -80,18 +134,62 @@ am_modylas_text2bin_OBJECTS = version.$(OBJEXT) fmodules.$(OBJEXT) \
mdff.$(OBJEXT)
modylas_text2bin_OBJECTS = $(am_modylas_text2bin_OBJECTS)
modylas_text2bin_LDADD = $(LDADD)
+AM_V_P = $(am__v_P_@AM_V@)
+am__v_P_ = $(am__v_P_@AM_DEFAULT_V@)
+am__v_P_0 = false
+am__v_P_1 = :
+AM_V_GEN = $(am__v_GEN_@AM_V@)
+am__v_GEN_ = $(am__v_GEN_@AM_DEFAULT_V@)
+am__v_GEN_0 = @echo " GEN " $@;
+am__v_GEN_1 =
+AM_V_at = $(am__v_at_@AM_V@)
+am__v_at_ = $(am__v_at_@AM_DEFAULT_V@)
+am__v_at_0 = @
+am__v_at_1 =
DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
F77COMPILE = $(F77) $(AM_FFLAGS) $(FFLAGS)
+AM_V_F77 = $(am__v_F77_@AM_V@)
+am__v_F77_ = $(am__v_F77_@AM_DEFAULT_V@)
+am__v_F77_0 = @echo " F77 " $@;
+am__v_F77_1 =
F77LD = $(F77)
+AM_V_F77LD = $(am__v_F77LD_@AM_V@)
+am__v_F77LD_ = $(am__v_F77LD_@AM_DEFAULT_V@)
+am__v_F77LD_0 = @echo " F77LD " $@;
+am__v_F77LD_1 =
SOURCES = $(modylas_SOURCES) $(modylas_mdtrj2xyz_SOURCES) \
$(modylas_text2bin_SOURCES)
DIST_SOURCES = $(modylas_SOURCES) $(modylas_mdtrj2xyz_SOURCES) \
$(modylas_text2bin_SOURCES)
+am__can_run_installinfo = \
+ case $$AM_UPDATE_INFO_DIR in \
+ n|no|NO) false;; \
+ *) (install-info --version) >/dev/null 2>&1;; \
+ esac
+am__tagged_files = $(HEADERS) $(SOURCES) $(TAGS_FILES) $(LISP)
+# Read a list of newline-separated strings from the standard input,
+# and print each of them once, without duplicates. Input order is
+# *not* preserved.
+am__uniquify_input = $(AWK) '\
+ BEGIN { nonempty = 0; } \
+ { items[$$0] = 1; nonempty = 1; } \
+ END { if (nonempty) { for (i in items) print i; }; } \
+'
+# Make sure the list of sources is unique. This is necessary because,
+# e.g., the same source file might be shared among _SOURCES variables
+# for different programs/libraries.
+am__define_uniq_tagged_files = \
+ list='$(am__tagged_files)'; \
+ unique=`for i in $$list; do \
+ if test -f "$$i"; then echo $$i; else echo $(srcdir)/$$i; fi; \
+ done | $(am__uniquify_input)`
ETAGS = etags
CTAGS = ctags
+am__DIST_COMMON = $(srcdir)/Doxyfile.in $(srcdir)/Makefile.in
DISTFILES = $(DIST_COMMON) $(DIST_SOURCES) $(TEXINFOS) $(EXTRA_DIST)
ACLOCAL = @ACLOCAL@
AMTAR = @AMTAR@
+AM_DEFAULT_VERBOSITY = @AM_DEFAULT_VERBOSITY@
AUTOCONF = @AUTOCONF@
AUTOHEADER = @AUTOHEADER@
AUTOMAKE = @AUTOMAKE@
@@ -109,7 +207,7 @@ ECHO_T = @ECHO_T@
EXEEXT = @EXEEXT@
F77 = @F77@
FC = @FC@
-FCFLAGS = @FCFLAGS@
+FCFLAGS = @FCFLAGS@ $(am__append_2)
INSTALL = @INSTALL@
INSTALL_DATA = @INSTALL_DATA@
INSTALL_PROGRAM = @INSTALL_PROGRAM@
@@ -127,6 +225,7 @@ PACKAGE_BUGREPORT = @PACKAGE_BUGREPORT@
PACKAGE_NAME = @PACKAGE_NAME@
PACKAGE_STRING = @PACKAGE_STRING@
PACKAGE_TARNAME = @PACKAGE_TARNAME@
+PACKAGE_URL = @PACKAGE_URL@
PACKAGE_VERSION = @PACKAGE_VERSION@
PATH_SEPARATOR = @PATH_SEPARATOR@
SET_MAKE = @SET_MAKE@
@@ -186,7 +285,7 @@ modylas_SOURCES = version.f fmodules.f main_f90.f parse_f.f app_f90.f \
diagonal.f matrix_inverse.f \
comm.f comm_2.f comm_3.f comm_fmm.f \
opt_integrate.f position_constrain.f \
- calc_center_of_mass.f shake_rattle_com.f
+ calc_center_of_mass.f shake_rattle_com.f
modylas_text2bin_SOURCES = version.f fmodules.f MAP_module.f \
modylas-text2bin.f \
@@ -218,14 +317,13 @@ $(srcdir)/Makefile.in: $(srcdir)/Makefile.am $(am__configure_deps)
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/Makefile'; \
$(am__cd) $(top_srcdir) && \
$(AUTOMAKE) --foreign src/Makefile
-.PRECIOUS: Makefile
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
@case '$?' in \
*config.status*) \
cd $(top_builddir) && $(MAKE) $(AM_MAKEFLAGS) am--refresh;; \
*) \
- echo ' cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__depfiles_maybe)'; \
- cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__depfiles_maybe);; \
+ echo ' cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__maybe_remake_depfiles)'; \
+ cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@ $(am__maybe_remake_depfiles);; \
esac;
$(top_builddir)/config.status: $(top_srcdir)/configure $(CONFIG_STATUS_DEPENDENCIES)
@@ -240,14 +338,18 @@ Doxyfile: $(top_builddir)/config.status $(srcdir)/Doxyfile.in
cd $(top_builddir) && $(SHELL) ./config.status $(subdir)/$@
install-binPROGRAMS: $(bin_PROGRAMS)
@$(NORMAL_INSTALL)
- test -z "$(bindir)" || $(MKDIR_P) "$(DESTDIR)$(bindir)"
@list='$(bin_PROGRAMS)'; test -n "$(bindir)" || list=; \
+ if test -n "$$list"; then \
+ echo " $(MKDIR_P) '$(DESTDIR)$(bindir)'"; \
+ $(MKDIR_P) "$(DESTDIR)$(bindir)" || exit 1; \
+ fi; \
for p in $$list; do echo "$$p $$p"; done | \
sed 's/$(EXEEXT)$$//' | \
- while read p p1; do if test -f $$p; \
- then echo "$$p"; echo "$$p"; else :; fi; \
+ while read p p1; do if test -f $$p \
+ ; then echo "$$p"; echo "$$p"; else :; fi; \
done | \
- sed -e 'p;s,.*/,,;n;h' -e 's|.*|.|' \
+ sed -e 'p;s,.*/,,;n;h' \
+ -e 's|.*|.|' \
-e 'p;x;s,.*/,,;s/$(EXEEXT)$$//;$(transform);s/$$/$(EXEEXT)/' | \
sed 'N;N;N;s,\n, ,g' | \
$(AWK) 'BEGIN { files["."] = ""; dirs["."] = 1 } \
@@ -268,22 +370,26 @@ uninstall-binPROGRAMS:
@list='$(bin_PROGRAMS)'; test -n "$(bindir)" || list=; \
files=`for p in $$list; do echo "$$p"; done | \
sed -e 'h;s,^.*/,,;s/$(EXEEXT)$$//;$(transform)' \
- -e 's/$$/$(EXEEXT)/' `; \
+ -e 's/$$/$(EXEEXT)/' \
+ `; \
test -n "$$list" || exit 0; \
echo " ( cd '$(DESTDIR)$(bindir)' && rm -f" $$files ")"; \
cd "$(DESTDIR)$(bindir)" && rm -f $$files
clean-binPROGRAMS:
-test -z "$(bin_PROGRAMS)" || rm -f $(bin_PROGRAMS)
-modylas$(EXEEXT): $(modylas_OBJECTS) $(modylas_DEPENDENCIES)
+
+modylas$(EXEEXT): $(modylas_OBJECTS) $(modylas_DEPENDENCIES) $(EXTRA_modylas_DEPENDENCIES)
@rm -f modylas$(EXEEXT)
- $(F77LINK) $(modylas_OBJECTS) $(modylas_LDADD) $(LIBS)
-modylas-mdtrj2xyz$(EXEEXT): $(modylas_mdtrj2xyz_OBJECTS) $(modylas_mdtrj2xyz_DEPENDENCIES)
+ $(AM_V_F77LD)$(F77LINK) $(modylas_OBJECTS) $(modylas_LDADD) $(LIBS)
+
+modylas-mdtrj2xyz$(EXEEXT): $(modylas_mdtrj2xyz_OBJECTS) $(modylas_mdtrj2xyz_DEPENDENCIES) $(EXTRA_modylas_mdtrj2xyz_DEPENDENCIES)
@rm -f modylas-mdtrj2xyz$(EXEEXT)
- $(F77LINK) $(modylas_mdtrj2xyz_OBJECTS) $(modylas_mdtrj2xyz_LDADD) $(LIBS)
-modylas-text2bin$(EXEEXT): $(modylas_text2bin_OBJECTS) $(modylas_text2bin_DEPENDENCIES)
+ $(AM_V_F77LD)$(F77LINK) $(modylas_mdtrj2xyz_OBJECTS) $(modylas_mdtrj2xyz_LDADD) $(LIBS)
+
+modylas-text2bin$(EXEEXT): $(modylas_text2bin_OBJECTS) $(modylas_text2bin_DEPENDENCIES) $(EXTRA_modylas_text2bin_DEPENDENCIES)
@rm -f modylas-text2bin$(EXEEXT)
- $(F77LINK) $(modylas_text2bin_OBJECTS) $(modylas_text2bin_LDADD) $(LIBS)
+ $(AM_V_F77LD)$(F77LINK) $(modylas_text2bin_OBJECTS) $(modylas_text2bin_LDADD) $(LIBS)
mostlyclean-compile:
-rm -f *.$(OBJEXT)
@@ -292,31 +398,20 @@ distclean-compile:
-rm -f *.tab.c
.f.o:
- $(F77COMPILE) -c -o $@ $<
+ $(AM_V_F77)$(F77COMPILE) -c -o $@ $<
.f.obj:
- $(F77COMPILE) -c -o $@ `$(CYGPATH_W) '$<'`
-
-ID: $(HEADERS) $(SOURCES) $(LISP) $(TAGS_FILES)
- list='$(SOURCES) $(HEADERS) $(LISP) $(TAGS_FILES)'; \
- unique=`for i in $$list; do \
- if test -f "$$i"; then echo $$i; else echo $(srcdir)/$$i; fi; \
- done | \
- $(AWK) '{ files[$$0] = 1; nonempty = 1; } \
- END { if (nonempty) { for (i in files) print i; }; }'`; \
- mkid -fID $$unique
-tags: TAGS
-
-TAGS: $(HEADERS) $(SOURCES) $(TAGS_DEPENDENCIES) \
- $(TAGS_FILES) $(LISP)
+ $(AM_V_F77)$(F77COMPILE) -c -o $@ `$(CYGPATH_W) '$<'`
+
+ID: $(am__tagged_files)
+ $(am__define_uniq_tagged_files); mkid -fID $$unique
+tags: tags-am
+TAGS: tags
+
+tags-am: $(TAGS_DEPENDENCIES) $(am__tagged_files)
set x; \
here=`pwd`; \
- list='$(SOURCES) $(HEADERS) $(LISP) $(TAGS_FILES)'; \
- unique=`for i in $$list; do \
- if test -f "$$i"; then echo $$i; else echo $(srcdir)/$$i; fi; \
- done | \
- $(AWK) '{ files[$$0] = 1; nonempty = 1; } \
- END { if (nonempty) { for (i in files) print i; }; }'`; \
+ $(am__define_uniq_tagged_files); \
shift; \
if test -z "$(ETAGS_ARGS)$$*$$unique"; then :; else \
test -n "$$unique" || unique=$$empty_fix; \
@@ -328,15 +423,11 @@ TAGS: $(HEADERS) $(SOURCES) $(TAGS_DEPENDENCIES) \
$$unique; \
fi; \
fi
-ctags: CTAGS
-CTAGS: $(HEADERS) $(SOURCES) $(TAGS_DEPENDENCIES) \
- $(TAGS_FILES) $(LISP)
- list='$(SOURCES) $(HEADERS) $(LISP) $(TAGS_FILES)'; \
- unique=`for i in $$list; do \
- if test -f "$$i"; then echo $$i; else echo $(srcdir)/$$i; fi; \
- done | \
- $(AWK) '{ files[$$0] = 1; nonempty = 1; } \
- END { if (nonempty) { for (i in files) print i; }; }'`; \
+ctags: ctags-am
+
+CTAGS: ctags
+ctags-am: $(TAGS_DEPENDENCIES) $(am__tagged_files)
+ $(am__define_uniq_tagged_files); \
test -z "$(CTAGS_ARGS)$$unique" \
|| $(CTAGS) $(CTAGSFLAGS) $(AM_CTAGSFLAGS) $(CTAGS_ARGS) \
$$unique
@@ -345,11 +436,29 @@ GTAGS:
here=`$(am__cd) $(top_builddir) && pwd` \
&& $(am__cd) $(top_srcdir) \
&& gtags -i $(GTAGS_ARGS) "$$here"
+cscopelist: cscopelist-am
+
+cscopelist-am: $(am__tagged_files)
+ list='$(am__tagged_files)'; \
+ case "$(srcdir)" in \
+ [\\/]* | ?:[\\/]*) sdir="$(srcdir)" ;; \
+ *) sdir=$(subdir)/$(srcdir) ;; \
+ esac; \
+ for i in $$list; do \
+ if test -f "$$i"; then \
+ echo "$(subdir)/$$i"; \
+ else \
+ echo "$$sdir/$$i"; \
+ fi; \
+ done >> $(top_builddir)/cscope.files
distclean-tags:
-rm -f TAGS ID GTAGS GRTAGS GSYMS GPATH tags
-distdir: $(DISTFILES)
+distdir: $(BUILT_SOURCES)
+ $(MAKE) $(AM_MAKEFLAGS) distdir-am
+
+distdir-am: $(DISTFILES)
@srcdirstrip=`echo "$(srcdir)" | sed 's/[].[^$$\\*]/\\\\&/g'`; \
topsrcdirstrip=`echo "$(top_srcdir)" | sed 's/[].[^$$\\*]/\\\\&/g'`; \
list='$(DISTFILES)'; \
@@ -396,10 +505,15 @@ install-am: all-am
installcheck: installcheck-am
install-strip:
- $(MAKE) $(AM_MAKEFLAGS) INSTALL_PROGRAM="$(INSTALL_STRIP_PROGRAM)" \
- install_sh_PROGRAM="$(INSTALL_STRIP_PROGRAM)" INSTALL_STRIP_FLAG=-s \
- `test -z '$(STRIP)' || \
- echo "INSTALL_PROGRAM_ENV=STRIPPROG='$(STRIP)'"` install
+ if test -z '$(STRIP)'; then \
+ $(MAKE) $(AM_MAKEFLAGS) INSTALL_PROGRAM="$(INSTALL_STRIP_PROGRAM)" \
+ install_sh_PROGRAM="$(INSTALL_STRIP_PROGRAM)" INSTALL_STRIP_FLAG=-s \
+ install; \
+ else \
+ $(MAKE) $(AM_MAKEFLAGS) INSTALL_PROGRAM="$(INSTALL_STRIP_PROGRAM)" \
+ install_sh_PROGRAM="$(INSTALL_STRIP_PROGRAM)" INSTALL_STRIP_FLAG=-s \
+ "INSTALL_PROGRAM_ENV=STRIPPROG='$(STRIP)'" install; \
+ fi
mostlyclean-generic:
clean-generic:
@@ -474,18 +588,21 @@ uninstall-am: uninstall-binPROGRAMS
.MAKE: install-am install-strip
-.PHONY: CTAGS GTAGS all all-am check check-am clean clean-binPROGRAMS \
- clean-generic ctags distclean distclean-compile \
- distclean-generic distclean-tags distdir dvi dvi-am html \
- html-am info info-am install install-am install-binPROGRAMS \
- install-data install-data-am install-dvi install-dvi-am \
- install-exec install-exec-am install-html install-html-am \
- install-info install-info-am install-man install-pdf \
- install-pdf-am install-ps install-ps-am install-strip \
- installcheck installcheck-am installdirs maintainer-clean \
- maintainer-clean-generic mostlyclean mostlyclean-compile \
- mostlyclean-generic pdf pdf-am ps ps-am tags uninstall \
- uninstall-am uninstall-binPROGRAMS
+.PHONY: CTAGS GTAGS TAGS all all-am check check-am clean \
+ clean-binPROGRAMS clean-generic cscopelist-am ctags ctags-am \
+ distclean distclean-compile distclean-generic distclean-tags \
+ distdir dvi dvi-am html html-am info info-am install \
+ install-am install-binPROGRAMS install-data install-data-am \
+ install-dvi install-dvi-am install-exec install-exec-am \
+ install-html install-html-am install-info install-info-am \
+ install-man install-pdf install-pdf-am install-ps \
+ install-ps-am install-strip installcheck installcheck-am \
+ installdirs maintainer-clean maintainer-clean-generic \
+ mostlyclean mostlyclean-compile mostlyclean-generic pdf pdf-am \
+ ps ps-am tags tags-am uninstall uninstall-am \
+ uninstall-binPROGRAMS
+
+.PRECIOUS: Makefile
parse_input.o: parse.o
parse.o: hash.o

46
var/spack/repos/builtin/packages/modylas/package.py Normal file
View File

@ -0,0 +1,46 @@
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
class Modylas(AutotoolsPackage):
"""
The 'MOlecular DYnamics Software for LArge Systems' (MODYLAS) is
a general-purpose, molecular dynamics simulation program suited
to the simulation of very large physical, chemical,
and biological systems.
"""
homepage = "https://www.modylas.org"
url = "file://{0}/MODYLAS_1.0.4.tar.gz".format(os.getcwd())
version('1.0.4', 'e0b5cccf8e363c1182eced37aa31b06b1c5b1526da7d449a6142424ac4ea6311')
variant('mpi', default=True, description='Enable MPI support')
# to define MPIPARA when +mpi
patch('makefile.patch')
# fix no width I in format
patch('gcc_format.patch', when='%gcc')
depends_on('autoconf', type='build')
depends_on('automake', type='build')
depends_on('mpi', when='+mpi')
build_directory = 'source'
configure_directory = 'source'
def setup_build_environment(self, env):
if self.spec.satisfies('+mpi'):
env.set('FC', self.spec['mpi'].mpifc, force=True)
fflags = ['-O3', self.compiler.openmp_flag]
if self.spec.satisfies('%gcc'):
fflags.append('-cpp')
env.set('FCFLAGS', ' '.join(fflags))
def configure_args(self):
return self.enable_or_disable('mpi')