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Put back some line continuations that I deleted.
2006-07-21 16:04:25 +02:00
# $NetBSD: Makefile,v 1.17 2006/07/21 14:04:25 jlam Exp $
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
Update molden to 4.2. Patch provided by Osamu OISHI, the MAINTAINER. Changes since 4.0: - Corrected a few fortran syntax errors, thnx to Gyepes R. - on some platforms molden would not write a z-matrix, after stating that it just did. fixed. - radical changes in the way proteins can be manipulated with the z-matrix editor - The zmatrix conversion for proteins containing nucleotides has been improved, it will now create a zmatrix. - The windows version of molden now start the opengl helper program mogl, when you click a *.ogl file in the read file window. - Now when you apply the tinker amber force, automatically the charges associated with the atoms belonging to amino acid residues are set. - Added interactive docking. - More bug fixes and improvements.
2004-11-30 04:41:54 +01:00
DISTNAME= molden4.2
Update to version 3.8. Addresses PR pkg/20819 by Robert Elz. Changes: - Added the ability to write MDL mol files. - Added the ability to calculate EEM charges, a sort of gasteiger charges, by Patrick Bultinck - The reading of PDB files now handles additional Hydrogen labels The oniom stuff had a bug for the linux version, fixed. Added an update to the ONIOM window. - Complete update of the Gamess-UK dedicated code by Huub v. Dam: - Reading of SCF-convergence for CASSCF and DFT - Reading of CASSCF orbital occupancies - Support for HESSIAN jobs added - and more ... - Added support for the CPMD program Distributed with the permission of TEODORO LAINO NEST Laboratories - INFM - Scuola Normale Superiore Some work still needs to be done. - Added makefile entry for Mac OSX, thanks to Eric Brown. - Molden3.8 has support for tinker3.9, older versions of tinker are not supported (Molden3.7 support tinker3.6) (Thanks to Nicolas Ferre) - Nicolas Ferre added support for ONIOM calculations with gaussian98. - In submit gaussian window you can specify you want to write cartesian coordinates instead of z-matrix. - You can now run amber from gaussian, in the following way Read in a pdb file, click the z-matrix button and create a z-matrix, assign tinker amber atom types (the FF button) Go to submit job option gaussian, choose method "amber" "Write XYZ" form the "Gaussian Job" window. In principle this can be combined with the oniom method but this is not tested yet. - When introducing Mopac2000 support a bug was introduced which interfered with the reading of tinker xyz files, fixed.
2003-03-22 06:51:26 +01:00
PKGNAME= ${DISTNAME:S/molden/&-/}
Recursive revision bump / recommended bump for gettext ABI change.
2006-02-06 00:08:03 +01:00
PKGREVISION= 1
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
CATEGORIES= misc # chemistry
MASTER_SITES= ftp://ftp.cmbi.kun.nl/pub/molgraph/molden/
EXTRACT_SUFX= .tar.Z
MAINTAINER= oishi@ims.ac.jp
HOMEPAGE= http://www.cmbi.kun.nl/~schaft/molden/molden.html
COMMENT should start with a capital letter.
2003-07-21 19:01:11 +02:00
COMMENT= Displaying MOLecular DENsity
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
Update molden to 4.2. Patch provided by Osamu OISHI, the MAINTAINER. Changes since 4.0: - Corrected a few fortran syntax errors, thnx to Gyepes R. - on some platforms molden would not write a z-matrix, after stating that it just did. fixed. - radical changes in the way proteins can be manipulated with the z-matrix editor - The zmatrix conversion for proteins containing nucleotides has been improved, it will now create a zmatrix. - The windows version of molden now start the opengl helper program mogl, when you click a *.ogl file in the read file window. - Now when you apply the tinker amber force, automatically the charges associated with the atoms belonging to amino acid residues are set. - Added interactive docking. - More bug fixes and improvements.
2004-11-30 04:41:54 +01:00
PKG_INSTALLATION_TYPES= overwrite pkgviews
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
MAKEFILE= makefile
Rename ALL_TARGET to BUILD_TARGET for consistency with other *_TARGETs. Suggested by Roland Illig, ok'd by various.
2004-12-03 16:14:50 +01:00
BUILD_TARGET= molden
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
Nuke USE_FORTRAN and bring the f2c handling within the mk/compiler framework. The list of changes include: * Modify compiler.mk so that "c" is always prepended to USE_LANGUAGES, so we no longer need to say it in package Makefiles. Packages should now append to USE_LANGUAGES instead of setting it. * Create mk/compiler/f2c.mk which implements another pseudo-compiler "f2c" that may be used with any C compiler backend, e.g. PKGSRC_COMPILER= f2c ccache gcc * Teach the various "real" compiler files, e.g., sunpro.mk, mipspro.mk, etc., to use f2c if the native Fortran compiler isn't present. Packages that use Fortran should now simply include the line: USE_LANGUAGES+= fortran in the package Makefile.
2005-01-12 16:31:58 +01:00
USE_LANGUAGES= fortran
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
Mark this package as having an interactive fetch stage
2002-07-17 14:54:55 +02:00
INTERACTIVE_STAGE= fetch
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
LICENSE= molden-license
Removed the superfluous "quotes" and 'quotes' from variables that don't need them, for example RESTRICTED and SUBST_MESSAGE.*.
2006-04-22 11:22:05 +02:00
RESTRICTED= Redistributing Molden by unregistered user is prohibited.
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
NO_SRC_ON_CDROM= ${RESTRICTED}
NO_BIN_ON_CDROM= ${RESTRICTED}
NO_SRC_ON_FTP= ${RESTRICTED}
NO_BIN_ON_FTP= ${RESTRICTED}
Convert _FETCH_MESSAGE to plain old FETCH_MESSAGE. Remove _FETCH_MESSAGE processing from mk/fetch/*.mk.
2006-07-19 01:27:14 +02:00
FETCH_MESSAGE= \
"Please read the following to learn how to get a copy of Molden:" \
Put back some line continuations that I deleted.
2006-07-21 16:04:25 +02:00
"" \
Convert _FETCH_MESSAGE to plain old FETCH_MESSAGE. Remove _FETCH_MESSAGE processing from mk/fetch/*.mk.
2006-07-19 01:27:14 +02:00
" http://www.cmbi.kun.nl/~schaft/molden/howtoget.html" \
Put back some line continuations that I deleted.
2006-07-21 16:04:25 +02:00
"" \
Convert _FETCH_MESSAGE to plain old FETCH_MESSAGE. Remove _FETCH_MESSAGE processing from mk/fetch/*.mk.
2006-07-19 01:27:14 +02:00
"Then put the file:" \
" ${DISTNAME}${EXTRACT_SUFX}" \
"into" \
" ${DISTDIR}" \
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
Update molden to 4.2. Patch provided by Osamu OISHI, the MAINTAINER. Changes since 4.0: - Corrected a few fortran syntax errors, thnx to Gyepes R. - on some platforms molden would not write a z-matrix, after stating that it just did. fixed. - radical changes in the way proteins can be manipulated with the z-matrix editor - The zmatrix conversion for proteins containing nucleotides has been improved, it will now create a zmatrix. - The windows version of molden now start the opengl helper program mogl, when you click a *.ogl file in the read file window. - Now when you apply the tinker amber force, automatically the charges associated with the atoms belonging to amino acid residues are set. - Added interactive docking. - More bug fixes and improvements.
2004-11-30 04:41:54 +01:00
INSTALLATION_DIRS= bin
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
do-install:
${INSTALL_PROGRAM} ${WRKSRC}/molden ${PREFIX}/bin/
for d in doc test utils ; do \
Update to version 3.8. Addresses PR pkg/20819 by Robert Elz. Changes: - Added the ability to write MDL mol files. - Added the ability to calculate EEM charges, a sort of gasteiger charges, by Patrick Bultinck - The reading of PDB files now handles additional Hydrogen labels The oniom stuff had a bug for the linux version, fixed. Added an update to the ONIOM window. - Complete update of the Gamess-UK dedicated code by Huub v. Dam: - Reading of SCF-convergence for CASSCF and DFT - Reading of CASSCF orbital occupancies - Support for HESSIAN jobs added - and more ... - Added support for the CPMD program Distributed with the permission of TEODORO LAINO NEST Laboratories - INFM - Scuola Normale Superiore Some work still needs to be done. - Added makefile entry for Mac OSX, thanks to Eric Brown. - Molden3.8 has support for tinker3.9, older versions of tinker are not supported (Molden3.7 support tinker3.6) (Thanks to Nicolas Ferre) - Nicolas Ferre added support for ONIOM calculations with gaussian98. - In submit gaussian window you can specify you want to write cartesian coordinates instead of z-matrix. - You can now run amber from gaussian, in the following way Read in a pdb file, click the z-matrix button and create a z-matrix, assign tinker amber atom types (the FF button) Go to submit job option gaussian, choose method "amber" "Write XYZ" form the "Gaussian Job" window. In principle this can be combined with the oniom method but this is not tested yet. - When introducing Mopac2000 support a bug was introduced which interfered with the reading of tinker xyz files, fixed.
2003-03-22 06:51:26 +01:00
${INSTALL_DATA_DIR} ${PREFIX}/share/molden/$${d} ; \
for f in ${WRKSRC}/$${d}/* ; do \
${INSTALL_DATA} $${f} ${PREFIX}/share/molden/$${d} ; \
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
done ; \
done
Convert to buildlink3.
2004-04-18 21:30:02 +02:00
.include "../../graphics/Mesa/buildlink3.mk"
Massive cleanup of buildlink3.mk and builtin.mk files in pkgsrc. Several changes are involved since they are all interrelated. These changes affect about 1000 files. The first major change is rewriting bsd.builtin.mk as well as all of the builtin.mk files to follow the new example in bsd.builtin.mk. The loop to include all of the builtin.mk files needed by the package is moved from bsd.builtin.mk and into bsd.buildlink3.mk. bsd.builtin.mk is now included by each of the individual builtin.mk files and provides some common logic for all of the builtin.mk files. Currently, this includes the computation for whether the native or pkgsrc version of the package is preferred. This causes USE_BUILTIN.* to be correctly set when one builtin.mk file includes another. The second major change is teach the builtin.mk files to consider files under ${LOCALBASE} to be from pkgsrc-controlled packages. Most of the builtin.mk files test for the presence of built-in software by checking for the existence of certain files, e.g. <pthread.h>, and we now assume that if that file is under ${LOCALBASE}, then it must be from pkgsrc. This modification is a nod toward LOCALBASE=/usr. The exceptions to this new check are the X11 distribution packages, which are handled specially as noted below. The third major change is providing builtin.mk and version.mk files for each of the X11 distribution packages in pkgsrc. The builtin.mk file can detect whether the native X11 distribution is the same as the one provided by pkgsrc, and the version.mk file computes the version of the X11 distribution package, whether it's built-in or not. The fourth major change is that the buildlink3.mk files for X11 packages that install parts which are part of X11 distribution packages, e.g. Xpm, Xcursor, etc., now use imake to query the X11 distribution for whether the software is already provided by the X11 distribution. This is more accurate than grepping for a symbol name in the imake config files. Using imake required sprinkling various builtin-imake.mk helper files into pkgsrc directories. These files are used as input to imake since imake can't use stdin for that purpose. The fifth major change is in how packages note that they use X11. Instead of setting USE_X11, package Makefiles should now include x11.buildlink3.mk instead. This causes the X11 package buildlink3 and builtin logic to be executed at the correct place for buildlink3.mk and builtin.mk files that previously set USE_X11, and fixes packages that relied on buildlink3.mk files to implicitly note that X11 is needed. Package buildlink3.mk should also include x11.buildlink3.mk when linking against the package libraries requires also linking against the X11 libraries. Where it was obvious, redundant inclusions of x11.buildlink3.mk have been removed.
2005-06-01 20:02:37 +02:00
.include "../../mk/x11.buildlink3.mk"
Initial import of molden-3.7 to the NetBSD packages collection. MOLDEN is a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile. In this form it has been running on a CONVEX C-120, an APOLLO DN10000, an IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted versions on a VAX and a CRAY-YMP. It should run smoothly on most Unix machines. See section INSTALLATION GUIDE on how to install MOLDEN. (* The GAMESS version referred to here is the european version maintaned by M.F. Guest et al not to be confused with the american version maintained by M.W. Schmidt et al) This package was provided by Osamu OISHI and modified slightly by me.
2002-05-31 21:15:48 +02:00
.include "../../mk/bsd.pkg.mk"
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