debian/0000755000000000000000000000000012200531522007156 5ustar debian/patches/0000755000000000000000000000000012200531246010610 5ustar debian/patches/07_464867_move_executables.patch0000644000000000000000000000104512200435016016331 0ustar Author: Michael Banck Description: Add /usr/lib/psi to the $PATH so that the moved executables are found. Bug-Debian: http://bugs.debian.org/464867 --- a/src/bin/psi3/runcmd.cc +++ b/src/bin/psi3/runcmd.cc @@ -14,6 +14,13 @@ void runcmd(int *errcod, char *cmd) { + /* Debian places the helper executables into /usr/lib/psi */ + char *path = getenv("PATH"); + if (strstr(path, "/usr/lib/psi") == NULL) { + strcat(path, ":/usr/lib/psi"); + putenv(path); + } + /* i = system(cmd); *errcod = WEXITSTATUS(i); debian/patches/13_parallel-make.patch0000644000000000000000000000142212200435016014640 0ustar Author: unknown Reviewed-By: Daniel Leidert Description: Fix an FTBFS. Origin: http://sources.gentoo.org/cgi-bin/viewvc.cgi/gentoo-x86/sci-chemistry/psi/files/3.4.0-parallel_fix.patch?revision=HEAD Origin: http://sources.gentoo.org/cgi-bin/viewvc.cgi/gentoo-x86/sci-chemistry/psi/files/psi-3.4.0-parallel-make.patch?revision=HEAD Bug-Debian: http://bugs.debian.org/713570 --- a/src/lib/libipv1/Makefile.in +++ b/src/lib/libipv1/Makefile.in @@ -33,10 +33,12 @@ include ../MakeRules -y.tab.c y.tab.h: parse.y +y.tab.h: y.tab.c + +y.tab.c: parse.y $(YACC) -v -d $< -scan.c: scan.l +scan.c: scan.l y.tab.h $(LEX) -t $^ > scan.c install_inc:: $(ALLINCLUDE) @@ -56,4 +58,4 @@ # in case DODEPEND is no # -ip_read.o: y.tab.h +ip_read.o: y.tab.c y.tab.h debian/patches/10_makerules_doc.patch0000644000000000000000000000107612200435016014750 0ustar Author: Michael Banck Description: Build postscript file as default target and remove some more generated files on realclean. --- a/doc/MakeRules.in +++ b/doc/MakeRules.in @@ -12,7 +12,7 @@ # installing it. # -default:: install +default:: $(TARGET_PS) # Note that LaTeX should be run three times to resolve references $(TARGET_DVI): $(TEX) $(SUBTEX) @@ -61,7 +61,7 @@ # realclean:: dviclean psclean htmlclean - -rm -f *.aux *.log *.toc *.bbl + -rm -f *.aux *.log *.toc *.bbl *.blg *.out -rm -rf html clean:: dviclean psclean htmlclean debian/patches/series0000644000000000000000000000033212200436774012035 0ustar 01_DESTDIR.patch 07_464867_move_executables.patch 08_525758_ftbfs_with_gcc44.patch 09_system_libint.patch 10_makerules_doc.patch 11_testsuite.patch 12_613088_fix_manpage.patch 13_parallel-make.patch 14_fix_typos.patch debian/patches/01_DESTDIR.patch0000644000000000000000000000243112200435016013225 0ustar Author: Daniel Leidert Author: Michael Banck Description: Upstream misses to support DESTDIR in a few cases. Forwarded: yes --- a/doc/doxygen/Makefile.in +++ b/doc/doxygen/Makefile.in @@ -3,7 +3,7 @@ include ../MakeVars -DOXYDIR = $(htmldir)/doxygen +DOXYDIR = $(DESTDIR)$(htmldir)/doxygen DOXYCFG = doxygen.cfg all:: html @@ -12,18 +12,17 @@ html: $(DOXYCFG) $(DOXYGEN) $< -realclean:: - /bin/rm -rf html latex man - /bin/rm -rf *~ +realclean:: clean + $(RM) -r html latex man clean:: - /bin/rm -rf *~ + $(RM) -r *~ install:: install_html .PHONY: install_html install_html:: - $(MKDIRS) $(htmldir)/doxygen + $(MKDIRS) $(DOXYDIR) $(INSTALL_DATA) html/* $(DOXYDIR) include ../MakeRules --- a/lib/ruby/Makefile.in +++ b/lib/ruby/Makefile.in @@ -29,10 +29,10 @@ cceom.rb ccsort.rb cints.rb cphf.rb detci.rb input.rb optking.rb psi3.rb testcases.rb install: $(RUBYSRC) - $(MKDIRS) $(rubydatadir) + $(MKDIRS) $(DESTDIR)$(rubydatadir) for rbfile in $(RUBYSRC); \ do \ - ($(INSTALL_DATA) $(srcdir)/$${rbfile} $(rubydatadir)) || exit 1; \ + ($(INSTALL_DATA) $(srcdir)/$${rbfile} $(DESTDIR)$(rubydatadir)) || exit 1; \ done install_man: debian/patches/08_525758_ftbfs_with_gcc44.patch0000644000000000000000000000510012200435016016114 0ustar Author: Daniel Leidert Description: Fix FTBFS with GCC 4.4. Bug-Debian: http://bugs.debian.org/525758 --- a/src/bin/mcscf/block_matrix.cc +++ b/src/bin/mcscf/block_matrix.cc @@ -1,3 +1,4 @@ +#include #include "block_matrix.h" #include "matrix_base.h" #include "memory_manager.h" --- a/src/bin/mcscf/block_vector.cc +++ b/src/bin/mcscf/block_vector.cc @@ -1,3 +1,4 @@ +#include #include "block_vector.h" #include "vector_base.h" #include "memory_manager.h" --- a/src/bin/mcscf/matrix_base.cc +++ b/src/bin/mcscf/matrix_base.cc @@ -1,3 +1,4 @@ +#include #include #include --- a/src/bin/mcscf/mcscf.cc +++ b/src/bin/mcscf/mcscf.cc @@ -9,6 +9,7 @@ // Standard libraries #include +#include #include // PSI libraries --- a/src/bin/mcscf/sblock_matrix.cc +++ b/src/bin/mcscf/sblock_matrix.cc @@ -1,3 +1,4 @@ +#include #include #include #include "sblock_matrix.h" --- a/src/bin/mcscf/sblock_vector.cc +++ b/src/bin/mcscf/sblock_vector.cc @@ -1,3 +1,4 @@ +#include #include #include --- a/src/bin/mcscf/scf.h +++ b/src/bin/mcscf/scf.h @@ -1,6 +1,7 @@ #ifndef _psi_src_bin_mcscf_scf_h_ #define _psi_src_bin_mcscf_scf_h_ +#include #include "sblock_vector.h" #include "sblock_matrix.h" --- a/src/bin/mcscf/vector_base.cc +++ b/src/bin/mcscf/vector_base.cc @@ -1,4 +1,5 @@ #include +#include #include #include --- a/src/bin/psimrcc/blas.h +++ b/src/bin/psimrcc/blas.h @@ -11,6 +11,7 @@ #include "matrixtmp.h" #include "operation.h" +#include #include #include #include --- a/src/bin/psimrcc/index.cc +++ b/src/bin/psimrcc/index.cc @@ -3,6 +3,7 @@ * frank@ccc.uga.edu andysim@ccc.uga.edu * A multireference coupled cluster code ***************************************************************************/ +#include #include #include --- a/src/lib/libmoinfo/moinfo_model_space.cc +++ b/src/lib/libmoinfo/moinfo_model_space.cc @@ -1,5 +1,6 @@ #include #include +#include #include #include --- a/src/lib/libmoinfo/moinfo_slaterdeterminant.cc +++ b/src/lib/libmoinfo/moinfo_slaterdeterminant.cc @@ -1,3 +1,4 @@ +#include #include #include "moinfo.h" --- a/src/lib/libutil/stl_string.cc +++ b/src/lib/libutil/stl_string.cc @@ -1,3 +1,4 @@ +#include #include #include #include debian/patches/12_613088_fix_manpage.patch0000644000000000000000000000071712200435270015247 0ustar Author: Michael Banck Description: Remove the mangling of the main psi3 manpage with macros. Bug-Debian: http://bugs.debian.org/613088 --- a/src/bin/psi3/Makefile.in +++ b/src/bin/psi3/Makefile.in @@ -19,6 +19,4 @@ install_man:: psi3.1 $(MKDIRS) $(DESTDIR)$(mandir)/man1 - cat $(top_srcdir)/lib/macro.psi $< | sed "s OS_NAME_HERE UNIX " > \ - $(DESTDIR)$(mandir)/man1/psi3.1 - + $(INSTALL_INCLUDE) $^ $(DESTDIR)$(mandir)/man1 debian/patches/09_system_libint.patch0000644000000000000000000000333112200435016015024 0ustar Author: Michael Banck Description: Use system libint, no not build and link in the shipped libint code. --- a/src/lib/Makefile.in +++ b/src/lib/Makefile.in @@ -2,7 +2,7 @@ .PHONY: default all install depend clean dclean targetclean subdirs = libipv1 libciomr libchkpt libqt libpsio libiwl libdpd libutil \ - liboptions libmoinfo libint libderiv libr12 libbasis libmints + liboptions libmoinfo libbasis libmints all: default --- a/src/bin/cints/Makefile.in +++ b/src/bin/cints/Makefile.in @@ -53,25 +53,25 @@ # and form the list of the libraries. Remember that libderiv and libr12 # depend on libint, and hence need to come first for GNU ld to work. # -INTLIBS := -lPSI_int +INTLIBS := -lint ifeq ($(findstring MP2R12,$(SUBDIRS)),MP2R12) - ifneq ($(findstring -lPSI_r12,$(INTLIBS)),-lPSI_r12) - INTLIBS := -lPSI_r12 $(INTLIBS) + ifneq ($(findstring -lr12,$(INTLIBS)),-lr12) + INTLIBS := -lr12 $(INTLIBS) endif endif ifeq ($(findstring R12_Ints,$(SUBDIRS)),R12_Ints) - ifneq ($(findstring -lPSI_r12,$(INTLIBS)),-lPSI_r12) - INTLIBS := -lPSI_r12 $(INTLIBS) + ifneq ($(findstring -lr12,$(INTLIBS)),-lr12) + INTLIBS := -lr12 $(INTLIBS) endif endif ifeq ($(findstring Default_Deriv1,$(SUBDIRS)),Default_Deriv1) - ifneq ($(findstring -lPSI_deriv,$(INTLIBS)),-lPSI_deriv) - INTLIBS := -lPSI_deriv $(INTLIBS) + ifneq ($(findstring -lPSI_deriv,$(INTLIBS)),-lderiv) + INTLIBS := -lderiv $(INTLIBS) endif endif ifeq ($(findstring Default_Deriv2,$(SUBDIRS)),Default_Deriv2) - ifneq ($(findstring -lderiv,$(INTLIBS)),-lPSI_deriv) - INTLIBS := -lPSI_deriv $(INTLIBS) + ifneq ($(findstring -lderiv,$(INTLIBS)),-lderiv) + INTLIBS := -lderiv $(INTLIBS) endif endif debian/patches/11_testsuite.patch0000644000000000000000000000371512200435016014167 0ustar Author: Michael Banck Description: Add CCSD(T)/CASSCF geometry optimizations and CC2/EOM-CCSD/MRCC energies to quicktests and do not exit immediately if a test fails. --- a/tests/Makefile.in +++ b/tests/Makefile.in @@ -50,50 +50,50 @@ # the bare minimum quicktestdirs = scf-opt scf-freq scf-polar rhf-stab \ -rhf-oeprop cc1 mp2-opt mp2-direct-sp mp2-scs \ -dboc-rhf1 mp2r12-sp1 rhf-lindep1 cisd-sp casscf-sp \ -psi_start +rhf-oeprop cc1 cc12 cc13a cc36 mp2-opt mp2-direct-sp mp2-scs \ +dboc-rhf1 mp2r12-sp1 rhf-lindep1 cisd-sp casscf-sp casscf-opt \ +psimrcc-sp1 psi_start tests: for dir in $(subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done quicktests: for dir in $(quicktestdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done cc_tests: for dir in $(cc_subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done ci_tests: for dir in $(ci_subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done mcscf_tests: for dir in $(mcscf_subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done scf_tests: for dir in $(scf_subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done psirb_tests: for dir in $(rb_subdirs); \ do \ - (cd $${dir} && echo ...Testing $${dir}... && $(MAKE)) || exit 1; \ + (cd $${dir} && echo ...Testing $${dir}... && $(MAKE) && exit 0); \ done clean: debian/patches/14_fix_typos.patch0000644000000000000000000001774312200531224014171 0ustar Author: Daniel Leidert Description: Fix typos and spelling errors. --- a/src/lib/libipv1/ip_error.cc +++ b/src/lib/libipv1/ip_error.cc @@ -28,7 +28,7 @@ static const char *ipe_malloc = "Memory allocation failed."; static const char *ipe_not_an_array = "An index was given for a scalar quantity."; static const char *ipe_not_a_scalar = "Expected a scalar, but found an array."; - static const char *ipe_type = "The datum is not of the appropiate type."; + static const char *ipe_type = "The datum is not of the appropriate type."; static const char *huh = "The nature of the problem is unknown."; if (errcod == IPE_OK) return ipe_ok; --- a/src/lib/libipv1/ip_error.h +++ b/src/lib/libipv1/ip_error.h @@ -16,7 +16,7 @@ #define IPE_MALLOC 3 /* Memory allocation failed. */ #define IPE_NOT_AN_ARRAY 4 /* Gave index for data which isn't an array */ #define IPE_NOT_A_SCALAR 5 /* Didn't give index for data which is an array */ -#define IPE_TYPE 6 /* The datum is not of the appropiate type. */ +#define IPE_TYPE 6 /* The datum is not of the appropriate type. */ #ifdef __cplusplus } --- a/src/bin/cceom/diagSS.cc +++ b/src/bin/cceom/diagSS.cc @@ -215,7 +215,7 @@ if (pf) fprintf(outfile,"%d initial single excitation guesses\n",C_index); if (C_index == 0) { - fprintf(outfile, "No intial guesses obtained for %s state \n", + fprintf(outfile, "No initial guesses obtained for %s state \n", moinfo.labels[moinfo.sym^C_irr]); exit(1); } --- a/src/bin/psimrcc/operation.cc +++ b/src/bin/psimrcc/operation.cc @@ -46,7 +46,7 @@ if(reindexing.size()) fprintf(outfile,"\n\tReindexing = %s",reindexing.c_str()); fprintf(outfile,"\n\tNumericalFactor = %lf",factor); - fprintf(outfile,"\tAssigment = %s",assignment.c_str()); + fprintf(outfile,"\tAssignment = %s",assignment.c_str()); fprintf(outfile,"\tOperation = %s",operation.c_str()); fprintf(outfile,"\n\tA = %s",A_Matrix->get_label().c_str()); if(B_Matrix!=NULL) --- a/src/bin/psimrcc/operation_compute.cc +++ b/src/bin/psimrcc/operation_compute.cc @@ -30,7 +30,7 @@ ); Timer numerical_timer; - // (1) Assigment of a number + // (1) Assignment of a number // Expression of the type A = - 1/2 if(operation=="add_factor") add_numerical_factor(); --- a/doc/userman/psi-driver.tex +++ b/doc/userman/psi-driver.tex @@ -5,7 +5,7 @@ input file, recognize the calculation desired, and run all the necessary modules in the correct order. {\tt psi3} reads the file {\tt psi.dat} by default. {\tt psi.dat} contains macros for several standard calculations, -however, anything in {\tt psi.dat} can be overriden by the user. +however, anything in {\tt psi.dat} can be overridden by the user. \subsection{Environment Variables} --- a/src/bin/ccenergy/ccenergy.1 +++ b/src/bin/ccenergy/ccenergy.1 @@ -126,7 +126,7 @@ controlled by the phases of the molecular orbitals. If the parameter \fBPHASE\fP from the chkpt file (cf. libchkpt) is set to \fIFALSE\fP, then the user's \fBRESTART\fP input will be ignored. This behavior -can be overriden, however with the \fBFORCE_RESTART\fP option. +can be overridden, however with the \fBFORCE_RESTART\fP option. .IP "\fBFORCE_RESTART=\fP \fIboolean\fP" Forces possible restart of the CC equations from previous T1 and T2 --- a/src/bin/psi3/psi3.1 +++ b/src/bin/psi3/psi3.1 @@ -11,7 +11,7 @@ .B psi3 reads the file /usr/local/psi3/share/psi.dat by default. This file contains macros for some standard calculations. Psi is very flexible, -however, and anything in the psi.dat file can be overriden by the user. +however, and anything in the psi.dat file can be overridden by the user. Thus, all that is written below should be taken with a grain of salt. Experimentation is the best way to learn the .B psi3 --- a/src/bin/cints/cints.1 +++ b/src/bin/cints/cints.1 @@ -585,7 +585,7 @@ .SH INPUT FORMAT Input for this program is read from the file .pN INPUT . -Most of the keywords are not neccessary for routine +Most of the keywords are not necessary for routine task. The following keywords are valid: .IP "\fBPRINT =\fP \fIinteger\fP" --- a/src/bin/oeprop/main.cc +++ b/src/bin/oeprop/main.cc @@ -179,7 +179,7 @@ moments W.R.T. origin, electrostatic potential, electric field and field gradients, electron and spin density at atomic centers, - and various properties over a grid, if neccessary. */ + and various properties over a grid, if necessary. */ compute_oeprops(); if (grid) --- a/src/bin/oeprop/oeprop.1 +++ b/src/bin/oeprop/oeprop.1 @@ -84,7 +84,7 @@ .SH INPUT FORMAT .LP -Most of the keywords are not neccessary for routine +Most of the keywords are not necessary for routine tasks. The following keywords are valid: .IP "\fBWFN =\fP \fIboolean\fP" --- a/src/lib/libint/build_libint.c +++ b/src/lib/libint/build_libint.c @@ -27,7 +27,7 @@ Accessing functions in LIBINT is very simple - the program has to call init_libint() just once before it starts computing integrals. After that all top_build_... functions (****BUT**** top_build_0000, which should - never be neccessary, since (ss|ss) class is easily computed from the auxiliary function) will be arranged + never be necessary, since (ss|ss) class is easily computed from the auxiliary function) will be arranged in a matrix of pointers. E.g., to call top_build_i0f0(...) one has to invoke top_build_a0b0[6][3](...). ------------------------------------------------------------------------------------------------------*/ --- a/src/bin/detcas/detcas.1 +++ b/src/bin/detcas/detcas.1 @@ -208,7 +208,7 @@ .IP "\fBFORCE_STEP =\fP \fIboolean\fP" This allows the user to overide the calculated step and to force a step -in a particular direction. This can be usefull if trying to force the +in a particular direction. This can be useful if trying to force the calculation away from a saddle point. The default is FALSE. .IP "\fBFORCE_PAIR =\fP \fIinteger\fP" --- a/src/bin/cceom/cceom.1 +++ b/src/bin/cceom/cceom.1 @@ -1,4 +1,4 @@ -.TH optking 1 "Sept 2002" "" "" +.TH cceom 1 "Sept 2002" "" "" . \" . \" Notice of Document Modification . \" --- a/doc/doxygen/doxygen.cfg.in +++ b/doc/doxygen/doxygen.cfg.in @@ -535,7 +535,7 @@ RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assigments. You only have to provide +# config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = --- a/src/bin/extrema/Doxyfile +++ b/src/bin/extrema/Doxyfile @@ -568,7 +568,7 @@ RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assigments. You only have to provide +# config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = --- a/src/bin/psimrcc/blas_parser.cc +++ b/src/bin/psimrcc/blas_parser.cc @@ -25,11 +25,11 @@ // Store the A Matrix CCMatrix* A_Matrix = get_Matrix(split_str[0],str); - // Check the assigment operator + // Check the assignment operator string assignment(split_str[1]); strvec::iterator strveciter(find(allowed_assignments.begin(),allowed_assignments.end(),assignment)); if(strveciter==allowed_assignments.end()) - fprintf(outfile,"\n\nCCBLAS::parse() %s is not a proper assigment\n\nin the expression:\n\t%s\n\n",assignment.c_str(),str.c_str()); + fprintf(outfile,"\n\nCCBLAS::parse() %s is not a proper assignment\n\nin the expression:\n\t%s\n\n",assignment.c_str(),str.c_str()); // Eliminate the first two strings and store the rest of the terms strvec::iterator iter = split_str.begin(); --- a/src/bin/mocube/mocube.1 +++ b/src/bin/mocube/mocube.1 @@ -1,4 +1,4 @@ -.TH mocube "Nov 2002" "" "" +.TH mocube 1 "Nov 2002" "" "" . \" . \" Notice of Document Modification . \" man page created by Rollin King, Nov. 2002 debian/copyright0000644000000000000000000000243610760443006011126 0ustar This package was debianized by Michael Banck on Fri, 6 May 2005 18:24:36 +0200. It was downloaded from http://www.psicode.org/downloads.php. Upstream Authors: T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Micah L. Abrams, Nicholas J. Russ, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, and Wesley D. Allen Copyright: Copyright (C) 1994-2007 The PSI3 developers/authors. License: This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2 dated June, 1991. This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this package; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301, USA. On Debian systems, the complete text of the GNU General Public License v2 can be found in `/usr/share/common-licenses/GPL-2'. debian/psi3.doc-base0000644000000000000000000000043512130565461011450 0ustar Document: psi3 Title: PSI3 User Manual Author: C. David Sherrill, T. Daniel Crawford, Edward F. Valeev, Micah L. Abrams, Rollin A. King and Ashley Ringera Abstract: PSI3 users manual and tutorial Section: Science/Chemistry Format: PostScript Files: /usr/share/doc/psi3/userman.ps.gz debian/source/0000755000000000000000000000000012200531246010461 5ustar debian/source/format0000644000000000000000000000001411734451640011701 0ustar 3.0 (quilt) debian/psi3.docs0000644000000000000000000000003612130565461010720 0ustar README doc/userman/userman.ps debian/psi3.dirs0000644000000000000000000000004412130565461010730 0ustar usr/bin usr/share/doc/psi3/examples debian/rules0000755000000000000000000000266312130603757010261 0ustar #!/usr/bin/make -f # -*- makefile -*- #export DH_VERBOSE=1 export SCRATCH="$(CURDIR)/tmp-scratch" %: dh $@ --with autotools_dev --parallel override_dh_auto_clean: dh_auto_clean -(cd tests; $(MAKE) quicktestsclean) -(cd doc/userman; $(MAKE) realclean) find $(CURDIR) \( -name Makefile -o -name MakeVars -o -name MakeRules -o -name "*_config.h" \) -delete (cd doc; $(RM) doxygen/doxygen.cfg macros.tex progman/svn.eps userman/prsty.bst) (cd tests; $(RM) runtest.pl psi_start/psi_start.pl uhf-stab/uhf-stab.pl rhf-stab/rhf-stab.pl rohf-stab/rohf-stab.pl) (cd include; $(RM) psiconfig.h chkpt_params.h) $(RM) lib/*.a a.out config.* $(RM) -r tmp-scratch override_dh_auto_configure: dh_auto_configure -- --bindir=/usr/lib/psi --docdir=/usr/share/doc/psi3 override_dh_auto_build: (cd doc/userman; $(MAKE)) dh_auto_build override_dh_auto_install: dh_auto_install $(RM) -r debian/psi3/usr/lib/libPSI* \ debian/psi3/usr/include \ debian/psi3/usr/share/psi/ruby mv debian/psi3/usr/lib/psi/psi3 debian/psi3/usr/bin for i in scf-opt scf-freq scf-polar rhf-stab \ rhf-oeprop cc1 mp2-opt mp2-direct-sp mp2-scs \ dboc-rhf1 mp2r12-sp1 rhf-lindep1 cisd-sp casscf-sp; \ do cp tests/$$i/input.dat \ debian/psi3/usr/share/doc/psi3/examples/$$i.dat;\ done cp debian/psirc.example debian/psi3/usr/share/doc/psi3 ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: -(cd tests; $(MAKE) quicktests) endif debian/watch0000644000000000000000000000012210632150711010206 0ustar # See uscan(1) for format version=3 http://sf.net/psicode/psi-([\d\.]+)\.tar\.gz debian/psirc.example0000644000000000000000000000060212130603757011665 0ustar % Example ~/.psirc file for the default definition of scratch space: psi: ( files: ( default: ( nvolume=1 volume1 = "/tmp/" % hardcoded default location % volume1 = "/scratch" ) ) ) % Example striping two directories: %psi: ( % files: ( % default: ( % nvolume=2 % volume1 = "/scratch1/" % volume2 = "/scratch2/" % ) % ) %) debian/control0000644000000000000000000000500512200435016010562 0ustar Source: psicode Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: autotools-dev (>> 20100122.1), byacc, debhelper (>> 8), dh-autoreconf, flex, gfortran, libblas-dev, libint-dev, liblapack-dev, texlive-latex-recommended Standards-Version: 3.9.4 Homepage: http://www.psicode.org/ Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/psicode/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/psicode/ Package: psi3 Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Description: Quantum Chemical Program Suite PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. . It can compute energies and gradients for the following methods: * Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF) (including analytical hessians for RHF) * Closed shell Moeller-Plesset pertubation theory (MP2) * Complete active space SCF (CASSCF) * Coupled-cluster singles doubles (CCSD) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (only for unrestricted (UHF) reference wavefunctions) . Additionally, it can compute energies for the following methods: * Unrestricted open shell Hartree-Fock (UHF) * Closed/open shell Moeller-Plesset pertubation theory (MP2) * Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component scaled MP2 theory (SCS-MP2) * Multireference configuration-interaction (MRCI) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3) * Multireference coupled-cluster singles doubles (MRCCSD) * Closed shell and general restricted open shell equation-of-motion coupled- cluster singles doubles (EOM-CCSD) . Further features include: * Flexible, modular and customizable input format * Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and MRCCSD methods * Internal coordinate geometry optimizer * Harmonic frequencies calculations * One-electron properties like dipole/quadrupole moments, natural orbitals, electrostatic potential, hyperfine coupling constants or spin density * Utilization of molecular point-group symmetry to increase efficiency debian/changelog0000644000000000000000000002125212200531242011031 0ustar psicode (3.4.0-5) unstable; urgency=low [ Michael Banck ] * debian/patches/11_testsuite.patch: New patch, adds CCSD(T)/CASSCF geometry optimizations with analytical gradients and CC2/EOM-CCSD/MRCC energies to quicktests. Further, do not exit immediately if one test fails. * debian/patches/12_613088_fix_manpage.patch: New patch, removes the mangling of the main psi3 manpage with macros (closes: #613088). * debian/upstream: Removed WIREs article for now as it is specfic to PSI4. * debian/rules (override_dh_auto_test): Only run testsuite if DEB_BUILD_OPTIONS does not contain `nocheck', as per policy. * debian/psirc.example: New file, contains an example ~/.psirc. * debian/rules (override_dh_auto_install): Install it. [ Daniel Leidert ] * debian/compat: Increased level to 7. * debian/control (Uploaders): Removed myself. (Standards-Version): Bumped to 3.9.4. (Build-Depends): Added required version for autotools-dev addon. Replaced bison by byacc (closes: #713570). (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (DM-Upload-Allowed): Dropped. * debian/dirs: Renamed to debian/psi3.dirs. * debian/docs: Renamed to debian/psi3.docs. Added user manual. * debian/psi3.doc-base: Added. * debian/rules: Use variables instead of commands (e.g. MAKE, RM). Call the autotools_dev addon. (override_dh_auto_test): Removed the nofilter check. dh will do this. * debian/upstream: Added. * debian/README.source: Dropped obsolete file. * debian/TODO: Dropped. * debian/patches/*.patch: Added header tags. * debian/patches/13_parallel-make.patch: Added. - Try to improve the compilation process of flex/byacc related stuff. * debian/patches/14_fix_typos.patch: Added. - Fix spelling errors. * debian/patches/series: Adjusted. -- Debichem Team Wed, 07 Aug 2013 22:48:32 +0200 psicode (3.4.0-4) unstable; urgency=high * debian/patches/07_464867_move_executables.patch: Only append /usr/lib/psi to $PATH if it is not already present (closes: #641470). -- Michael Banck Mon, 08 Apr 2013 15:44:32 +0200 psicode (3.4.0-3) unstable; urgency=low * debian/control: Add CC3, MRCCSD and SCS-MP2 energies, RHF hessian and closed-shell MP2 gradient to features, clarify that MP2-R12 is an explicitly correlated method. * debian/patches/09_system_libint.dpatch: New patch, modifies the build system to use the system libint and not compile and link in the shipped libint codes. * debian/control (Build-Depends): Added libint-dev. * debian/rules (DEB_MAKE_CHECK_TARGET): Run quicktests target to invoke the test suite. * debian/rules: Rewritten for dh. * debian/control (Build-Depends): Bumped debhelper version to 8, removed cdbs and dpatch. * debian/patches: Moved to source version 3.0 (quilt). * debian/source/format: New file. * debian/rules (override_dh_auto_install): Install some test suite input files as examples. * debian/dirs: Added examples directory. * debian/TODO: Updated. * debian/control (Standards-Version): Bumped to 3.9.3. * debian/rules (override_dh_auto_test): Do not abort build on test suite failure. * debian/rules (override_dh_auto_build): New rule, build the user manual in addition to the main code. * debian/control (Build-Depends): Added texlive-latex-recommended. * debian/patches/10_makerules_doc.patch: New patch, build the postscript file by default and deletes some more generated files on realclean. * debian/rules (override_dh_auto_install): Install postscript user manual into documentation directory. -- Michael Banck Thu, 29 Mar 2012 01:26:55 +0200 psicode (3.4.0-2) unstable; urgency=low * debian/control (Standards-Version): Bumped to 3.8.3. (Build-Depends): Added autotools-dev to fix outdated-autotools-helper-file lintian warning. (Vcs-Svn): Fixed vcs-field-uses-not-recommended-uri-format. * debian/rules (install/psi3): Remove all manual pages except the one for the psi3 executable. * debian/README.source: Added to make lintian happy. * debian/patches/08_525758_ftbfs_with_gcc44.dpatch: Added. - Fix FTBFS with GCC 4.4 (closes: #525758). * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Sat, 29 Aug 2009 15:24:28 +0200 psicode (3.4.0-1) unstable; urgency=low * New upstream release. [ Michael Banck ] * debian/patches/01_DESTDIR.dpatch: Refreshed. * debian/patches/02_FHS.dpatch: Removed, applied upstream. * debian/patches/03_debian_docdir: Likewise. * debian/patches/04_man.dpatch: Likewise. * debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise. * debian/patches/07_464867_move_executables: Fixed and refreshed. * debian/patches/00list: Adjusted. * debian/control: Improved description. * debian/patches-held: Removed. * debian/rules (install/psi3): Do not ship the ruby bindings for now. [ Daniel Leidert ] * debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET. * debian/patches/01_DESTDIR.dpatch: Refreshed. -- Michael Banck Mon, 23 Feb 2009 00:12:02 +0100 psicode (3.3.0-4) unstable; urgency=low * debian/control: Improved description. * debian/control (Standards-Version): Bumped to 3.8.0.1. -- Michael Banck Sun, 27 Jul 2008 13:16:17 +0200 psicode (3.3.0-3) unstable; urgency=low * debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on failures. * debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi. * debian/rules (install/psi3): Move psi3 file to /usr/bin. * debian/patches/07_464867_move_executables.dpatch: New patch, add /usr/lib/psi to the $PATH, so that the moved executables are found. (closes: #464867) * debian/patches/00list: Adjusted. -- Michael Banck Sat, 07 Jun 2008 16:49:57 +0200 psicode (3.3.0-2) unstable; urgency=low [ Daniel Leidert ] * debian/compat: Raised to level 5. * debian/control: Added DM-Upload-Allowed for DM status. (Uploaders): Added myself. (Build-Depends): Raised to debhelper v5. (Standards-Version): Updated to latest policy (no other changes). * debian/copyright: Updated. * debian/rules: Added DEB_MAKE_CLEAN_TARGET variable with adjusted value and a clean target to remove created stuff (not perfect, but closes: #442704). Further make sure that we do not build outside our source directory via DEB_MAKE_ENVVARS. Added noopt-handling. Further set -Wall -g. * debian/patches/04_man.dpatch: Small fix to comply to common rules. * debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Added. - Fixes several issues with GCC 4.3 (closes: #466828) and some compiler warnings. * debian/patches/00list: Adjusted. [ Michael Banck ] * debian/rules (DEB_MAKE_CHECK_TARGET): Ignore test suite failures. * debian/patches/05_disable_mp2_tests.dpatch: Removed, no longer needed. * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Tue, 11 Mar 2008 02:24:33 +0100 psicode (3.3.0-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/watch: Added. [ LI Daobing ] * switch simple-patchsys to dpatch - debian/control: build depends on dpatch - debian/rules: update - debian/patches/01_DESTDIR.patch: removed - debian/patches/02_FHS.patch: removed - debian/patches/03_debian_docdir.patch: removed - debian/patches/00list: added - debian/patches/01_DESTDIR.dpatch: added - debian/patches/02_FHS.dpatch: added - debian/patches/03_debian_docdir.dpatch: added * debian/control: - bump standards version to 3.7.2 - build depends on debhelper (>= 4.1.0) * debian/dirs: remove /usr/sbin * debian/copyright: update FSF address * debian/patches/04_man.dpatch: fix some manpage related lintian warnings [ Michael Banck ] * debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${docdir} to match the Debian docdir of the binary package. * debian/control (Maintainer): Set to Debichem Team. * debian/control (Homepage, Vcs-Browser, Vcs-Svn): Added. * debian/rules (DEB_MAKE_CHECK_TARGET): Enabled. * debian/patches/05_disable_mp2_tests.dpatch: Disable mp2-oeprop and mp2-opt tests which fail. * Transition to gfortran, thanks to Kumar Appaiah: + debian/control (Build-Depends): Replace g77, refblas3-dev, lapack3-dev with gfortran, libblas-dev, liblapack-dev. + debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): New variable, specify gfortran as fortran compiler. (closes: #463972) -- Michael Banck Wed, 13 Feb 2008 01:24:27 +0100 psicode (3.2.3-1) unstable; urgency=low * Initial upload. -- Michael Banck Sun, 10 Sep 2006 14:01:33 +0200 debian/compat0000644000000000000000000000000212130565461010367 0ustar 7 debian/upstream0000644000000000000000000000114512130574452010755 0ustar Name: PSI3 Reference: - Author: T. Daniel Crawford and C. David Sherrill and Edward F. Valeev and Justin T. Fermann and Rollin A. King and Matthew L. Leininger and Shawn T. Brown and Curtis L. Janssen and Edward T. Seidl and Joseph P. Kenny and Wesley D. Allen Title: "PSI3: An open-source Ab Initio electronic structure package" Journal: J. Comp. Chem. Year: 2007 Volume: 28 Number: 9 Pages: 1610-1616 URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.20573/abstract eprint: http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.108.5683&rep=rep1&type=pdf DOI: 10.1002/jcc.20573