Hi, I've just checked out libghemical again. I think configure should check for the following - blas (if --enable-mpqc is set) - lapack (idem) - f2c.h (for mopac) Not sure whether f2c.h should be a hard failure (i.e. abort configure if not present) or just be defined as HAVE_F2C_H, so that eng1_mopac.cpp could work around it. Anyway, the build fails here if I do not have the f2c package installed, and this should be caught in configure IMHO. Also, I think we need to test for g2c/f2c libs before MPQC, because lapack needs to be linked with them. Checking for f2c first makes this works automatically. I've whipped up the following patch for now: Index: configure.in =================================================================== RCS file: /cvsroot/libghemical/configure.in,v retrieving revision 1.8 diff -u -r1.8 configure.in --- configure.in 25 Aug 2004 11:13:41 -0000 1.8 +++ configure.in 25 Aug 2004 14:34:58 -0000 @@ -43,8 +43,19 @@ AM_SANITY_CHECK +AC_CHECK_LIB([m], [acos]) +AC_CHECK_LIB([g2c], [main], , + # If not found, try -lf2c: + AC_CHECK_LIB([f2c], [main], , + # Still not found, drop out: + AC_MSG_ERROR([Cannot find either g2c or f2c library]) + ) +) + # Checks for libraries. if test $WITH_MPQC = yes; then + AC_CHECK_LIB([blas], [main], , AC_MSG_ERROR([Cannot find blas library needed for MPQC support])) + AC_CHECK_LIB([lapack], [main], , AC_MSG_ERROR([Cannot find lapack library needed for MPQC support])) AM_PATH_SC(1.2.5, HAVE_MPQC="yes", HAVE_MPQC="no") if test "${HAVE_MPQC}" = "yes"; then AC_DEFINE([ENABLE_MPQC], [], [Define if you are building a version that interfaces directly with MPQC]) @@ -55,15 +66,6 @@ fi fi -AC_CHECK_LIB([m], [acos]) -AC_CHECK_LIB([g2c], [main], , - # If not found, try -lf2c: - AC_CHECK_LIB([f2c], [main], , - # Still not found, drop out: - AC_MSG_ERROR([Cannot find either g2c or f2c library]) - ) -) - ## THIS IS NOT NEEDED ANYMORE??? ## THIS IS NOT NEEDED ANYMORE??? ## THIS IS NOT NEEDED ANYMORE??? @@ -101,6 +103,7 @@ # Checks for library functions. AC_HEADER_STDC +AC_CHECK_HEADER(f2c.h, , AC_MSG_ERROR(f2c.h not found)) AC_OUTPUT([Makefile src/Makefile bin/Makefile bin/builder/Makefile bin/amber/Makefile I had some trouble with quoting the AC_MSG_ERRORs, adding commas there yielded errors while running configure. Michael