[ghemical-devel] mopac7 -- please do not use g2c.

[Daniel Leidert]

Hello,

The Debian team is currently trying to make the transition from the old
G77 to gfortran. During this, the following bug report was opened
against the mopac7 Debian package: http://bugs.debian.org/465723
regarding the proposal to drop the dependency on libg2c.so. The
following is my answer after a first review of the problem. It contains
a few issues+patches for the FORTRAN code too. However I would be
interested what you as upstream think about the following proposal:

/------------------------------------------------------------------

Hi,

I wonder if we really win something by changing from libg2c0-dev to
libf2c2-dev. Maybe an alternative (I'm not familiar enough here, so
please don't hesitate to comment my proposal):

We could take fortran/Makefile.am and put the library creation stuff
into it and use the FORTRAN sources. instead of the f2c-generated C
sources. That requires copying libmopac7.c and libmopac7.h from src/
into fortran and running autoreconf. So we can maybe drop the
libg2c0/libf2c2 dependency completely for the library. Also the
application seems to have a FORTRAN source.

I attach the necessary Makefile.am to this mail. However, atm this fails
for me at:

> esp.f:948.72:
> 
>          OPEN(21,STATUS='NEW')                                          
>                                                                        1
> Error: The STATUS specified in OPEN statement at (1) is 'NEW' and no FILE specifier is present
> [..]
> esp.f:2357.72:
> 
>          OPEN(21,STATUS='NEW')                                          
>                                                                        1
> Error: The STATUS specified in OPEN statement at (1) is 'NEW' and no FILE specifier is present

I'm not familiar with FORTRAN and I miss time to examine this atm.
Reading the docs I think, maybe a "scratch file" should be opened, so I
removed the STATUS stuff and then it compiles some more files. But it
stops at:

> symtrz.f:1045.30:
> 
>       DATA TOLER,IFRA /  0.1, '????'/                                   
>                              1
> Error: Incompatible types in assignment at (1), CHARACTER(1) to INTEGER(4)

After fixing this one and a typo (s/NAMES/NAME) a few lines later (CCed
Tommi Hassinen with this mail), it compiles, but it fails with:

.libs/fdate.o: In function `fdate_':
/usr/local/src/Packages/mopac7/mopac7-1.13/fortran/fdate.c:27: undefined
reference to `s_copy'
collect2: ld returned 1 exit status

This is because fortran/fdate.c uses s_copy(). If we can replace this
one too (not hard): Is there anything that prevents us from directly
compiling the FORTRAN sources to create the library and program?

\------------------------------------------------------------------

Maybe the f2c-generated C source can be held as some kind of "fallback"
if no FORTRAN compiler can be found on the system (AFAIK this is, what
f2c was developed for).

PS: You got most of this mail also to your private address. I'm sorry, I
subscribed to the list after sending this mail.

Regards, Daniel
-------------- next part --------------
SUBDIRS = c_src_bak

EXTRA_DIST = \
	aababc.f	addfck.f	addhcr.f	addnuc.f \
	analyt.f	anavib.f	axis.f		block.f \
	bonds.f		brlzon.f	btoc.f		calpar.f \
	capcor.f	cdiag.f		chrge.f		cnvg.f \
	compfg.f	consts.f	cqden.f		datin.f \
	dcart.f		delmol.f	delri.f		denrot.f \
	densit.f	depvar.f	deri0.f		deri1.f \
	deri21.f	deri22.f	deri23.f	deri2.f \
	deritr.f	deriv.f		dernvo.f	ders.f \
	dfock2.f	dfpsav.f	dgemm.f		dgemv.f \
	dger.f		dgetf2.f	dgetrf.f	dgetri.f \
	diag.f		diat2.f		diat.f		diegrd.f \
	dielen.f	diis.f		dijkl1.f	dijkl2.f \
	dipind.f	dipole.f	dlaswp.f	dofs.f \
	dot.f		drc.f		drcout.f	dtrmm.f \
	dtrmv.f		dtrsm.f		dtrti2.f	dtrtri.f \
	dvfill.f	ef.f		enpart.f	esp.f \
	etime.c		exchng.f	fdate.c		ffhpol.f \
	flepo.f		fmat.f		fock1.f		fock2.f \
	force.f		formxy.f	forsav.f	frame.f \
	freqcy.f	geout.f		geoutg.f	getgeg.f \
	getgeo.f	getsym.f	gettxt.f	gmetry.f \
	gover.f		greenf.f	grid.f		h1elec.f \
	haddon.f	hcore.f		helect.f	hqrii.f \
	ijkl.f		ilaenv.f	initsv.f	interp.f \
	iter.f		jcarin.f	linmin.f	local.f \
	locmin.f	lsame.f		makpol.f	mamult.f \
	matou1.f	matout.f	matpak.f	mecid.f \
	meci.f		mecih.f		mecip.f		moldat.f \
	molval.f			mopac7lib.f	mullik.f \
	mult.f		nllsq.f		nuchar.f	parsav.f \
	partxy.f	pathk.f		paths.f		perm.f \
	polar.f		powsav.f	powsq.f		prtdrc.f \
	quadr.f		react1.f	reada.f		readmo.f \
	refer.f		repp.f		rotate.f	rotat.f \
	rsp.f		search.f	second.f	setupg.f \
	SIZES		SIZES.orig	solrot.f	swap.f \
	sympro.f	symtry.f	symtrz.f	thermo.f \
	timer.f		timout.f	update.f	upsurf.f \
	vecprt.f	writmo.f	wrtkey.f	wrttxt.f \
	xerbla.f	xyzint.f

lib_LTLIBRARIES= libmopac7.la

libmopac7_la_LDFLAGS = -version-info 1:13:0

libmopac7_la_SOURCES = $(EXTRA_DIST) libmopac7.c

libmopac7includedir = $(includedir)/mopac7

libmopac7include_HEADERS = libmopac7.h

if HAVE_F2C
noinst_PROGRAMS = mopac7
mopac7_SOURCES = mopac7app.f
mopac7_LDFLAGS = -lmopac7 -lm
endif