debian/0000775000000000000000000000000012255456037007201 5ustar debian/nwchem-data.lintian-overrides0000664000000000000000000000023712165557330014751 0ustar nwchem-data: symlink-is-self-recursive usr/share/nwchem/libraries/basis .. nwchem-data: symlink-is-self-recursive usr/share/nwchem/libraryps/nwpw/libraryps .. debian/upstream0000664000000000000000000000077612141712453010765 0ustar Name: NWChem Reference: Author: "M. Valiev and E.J. Bylaska and N. Govind and K. Kowalski and T.P. Straatsma and H.J.J. van Dam and D. Wang and J. Nieplocha and E. Apra and T.L. Windus and W.A. de Jong" Title: "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Journal: Comput. Phys. Commun. Year: 2010 Volume: 181 Number: 9 Pages: 1477-1489 DOI: 10.1016/j.cpc.2010.04.018 URL: http://www.sciencedirect.com/science/article/pii/S0010465510001438 debian/source/0000775000000000000000000000000012177416412010475 5ustar debian/source/format0000664000000000000000000000001411555316753011711 0ustar 3.0 (quilt) debian/nwchem-data.links0000664000000000000000000000017411634616024012427 0ustar /usr/share/nwchem/ /usr/share/nwchem/libraries/basis /usr/share/nwchem/libraryps /usr/share/nwchem/libraryps/nwpw/libraryps debian/nwchem.10000664000000000000000000000176212165557330010550 0ustar .TH "NWCHEM" "1" "2012/06/11" "nwchem" "User Commands" .SH "NAME" nwchem \- high-performance computational chemistry software .SH "SYNOPSIS" .B nwchem .I input_file .SH "DESCRIPTION" .B nwchem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. .SH "OPTIONS" There are no command line options to use. .SH "SEE ALSO" There is a comprehensive online manual at \fI\%http://www.nwchem-sw.org/index.php/NWChem_Documentation\fP. .SH "AUTHORS" This manual page was written by \fBDaniel Leidert\fP <\&daniel\.leidert@wgdd\.de\&> for the Debian GNU/Linux distribution but may be used by others as well. debian/copyright0000664000000000000000000002712011555316753011140 0ustar This work was packaged for Debian by: Michael Banck on Fri, 01 Oct 2010 14:50:44 +0200 It was downloaded from: http://www.nwchem-sw.org/index.php/Download Upstream Authors: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. 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The Debian packaging is: Copyright (C) 2010 Michael Banck and is licensed under the GPL version 3, see "/usr/share/common-licenses/GPL-3". debian/changelog0000664000000000000000000003000212255456037011046 0ustar nwchem (6.3+r1-1build1) trusty; urgency=medium * No change rebuild against libopenmpi 1.6. -- Dimitri John Ledkov Sun, 22 Dec 2013 03:27:27 +0000 nwchem (6.3+r1-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (Build-Depends): Added autotools-dev. Added version for python dependency for dh_python2 addon. (Standards-Version): Bumped to 3.9.4. (Description): Fixed extended-description-line-too-long. * debian/rules: Run dh with autotools_dev and python2 addons. * debian/watch: Updated to catch revision releases. -- Debichem Team Sun, 04 Aug 2013 11:20:49 +0200 nwchem (6.3-3) unstable; urgency=low * debian/patches/02_makefile_flags.patch: Remove most warnings from C/Fortran flags in order to reduce the build log size. * debian/patches/10_force_gcc-4.7.patch: Adjusted. -- Michael Banck Mon, 08 Jul 2013 17:28:04 +0200 nwchem (6.3-2) unstable; urgency=low [ Michael Banck ] * debian/control (Description): Updated. * debian/patches/09_backported_6.1.1_fixes.patch: Removed, no longer needed. * debian/patches/11_fix_armci_locks.patch: New patch, defines SPINLOCK as locking strategy, fixes build failures on arm*, mips* and s390*. * debian/patches/12_pythonlib_multiarch_path.patch: New patch, adjusts the python library path to account for multiarch. * debian/patches/02_makefile_flags.patch: Do not set -m64 for 64bit targets, and harmonize C/Fortran options. Refresh patch 10_force_gcc-4.7.patch accordingly. * debian/patches/02_makefile_flags.patch: Added -lz to libraries required for linking libpython. * debian/testsuite: Added test for python interface. * debian/control (Build-Depends): Added zlib1g-dev. * debian/rules (override_dh_auto_build): Do not make version. [ Daniel Leidert ] * debian/control: Added X-Python-Version. (Build-Depends): Added python-dev. Use texlive to fix manual build. (Standards-Version): Bumped to recent 3.9.3. * debian/nwchem.1: Added. * debian/nwchem.doc-base: Ditto. * debian/nwchem.lintian-overrides: Ditto. * debian/nwchem.manpages: Ditto. * debian/nwchem-data.lintian-overrides: Ditto. * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. (NWCHEM_MODULES): Build with python support (pnnl). * debian/patches/02_makefile_flags.patch: Adjusted. - src/config/makefile.h: Fix linker flags building with python support. -- Michael Banck Mon, 08 Jul 2013 03:11:26 +0200 nwchem (6.3-1) unstable; urgency=low * New upstream release. * Fixes anisotropic properties (Closes: #696361). * New features include: + Multi-reference coupled cluster (MRCC) approaches + Hybrid DFT calculations with short-range HF + New density-functionals including Minnesota (M08, M11) and HSE hybrid functionals + X-ray absorption spectroscopy (XAS) with TDDFT + Analytical gradients for the COSMO solvation model + Transition densities from TDDFT + DFT+U and Electron-Transfer (ET) methods for plane wave calculations + Exploitation of space group symmetry in plane wave geometry optimizations + Local density of states (LDOS) collective variable added to Metadynamics + Various new XC functionals added for plane wave calculations, including hybrid and range-corrected ones + Electric field gradients with relativistic corrections + Nudged Elastic Band optimization method + Updated basis sets and ECPs [ Daniel Leidert ] * debian/watch: Fixed. [ Andreas Tille ] * debian/upstream: References [ Michael Banck ] * debian/upstream (Name): New field. * debian/patches/02_makefile_flags.patch: Refreshed. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed. * debian/patches/09_backported_6.1.1_fixes.patch: Likewise. * debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7. * debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes: #701328, #713262). * debian/testsuite: Added tests for COSMO analytical gradients and MRCC. * debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods. -- Michael Banck Thu, 04 Jul 2013 12:14:55 +0200 nwchem (6.1-6) unstable; urgency=low * debian/patches/02_makefile_flags.patch: Add GCC46 to defines (Closes: #696349). -- Michael Banck Tue, 25 Dec 2012 22:07:17 +0100 nwchem (6.1-5) unstable; urgency=low * Reverted subversion revisions 3824, 3834 and 3876. -- Michael Banck Fri, 14 Dec 2012 14:44:22 +0100 nwchem (6.1-4) unstable; urgency=low [ Michael Banck ] * debian/patches/09_backported_6.1.1_fixes.patch: New patch, backports the source code changes of the nwchem-6.1.1 bugfix release (Closes: #695540): + PW: Fixed backspace issues on file I/O that caused I/O errors. + DFT: Removed dummy and bq centers from the Grimme dispersion corrections. + DFT: Fixed a race condition in the density fitting code. + DFT: Added a check for singularities in the HCTH functionals. + DFT: Fixed a problem with the DFT grids which caused strange behaviors if the number of cores is so large that some cores do not get any grid points. + HF&DFT: Fixed rolling back to distributed memory Fock-builder if not enough memory is available to use the replicated data one. Previously the code would crash trying to use non-existing GAs. + HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB which enhances the stability. + MP2&DFT: On systems with limited I/O capabilities some quantities like 2-electron integrals and DFT grids are now stored in memory rather than on disk. + CASSCF: Added ga_sync to fix race conditions that can cause the Davidson diagonalizer to fail. + CASSCF: Fixed a problem with the phase in the Lagrangian that caused problems with the gradient evaluation. + RAMAN: A number of problems with static polarizabilities were fixed. + Property: Fixed an issue with add_patch that caused unexpected results with dynamic polarizabilities. + DRDY: Removed system calls to copy files avoiding forking from NWChem processes which is relatively likely to fail due to the resources attached to such a process. + Input: Fixed some issues with GEOM LOAD that caused the selection of centers to fail in some cases. + Geometry: Dummy centers are no longer removed from a geometry so that constraints involving those centers remain valid. + Memory: All shared memory (global memory region) is now allocated at the start. [ Daniel Leidert ] * debian/control: Added X-Python-Version. (Build-Depends): Added python-dev. Use texlive to fix manual build. (Standards-Version): Bumped to recent 3.9.3. * debian/nwchem.1: Added. * debian/nwchem.doc-base: Ditto. * debian/nwchem.lintian-overrides: Ditto. * debian/nwchem.manpages: Ditto. * debian/nwchem-data.lintian-overrides: Ditto. * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. (NWCHEM_MODULES): Build with python support (pnnl). * debian/patches/02_makefile_flags.patch: Adjusted. - src/config/makefile.h: Fix linker flags building with python support. -- Michael Banck Thu, 13 Sep 2012 14:35:37 +0200 nwchem (6.1-3) unstable; urgency=low * debian/testsuite: Removed cosmo_trichloroethene, as it takes much longer than the others tests and does not provide any obvious additional coverage compared to cosmo_h2o. * debian/control (Description): Overhauled. * debian/control (Build-Depends): Switch from texlive-latex-base to texlive-latex-recommended (Closes: #666315). -- Michael Banck Sat, 31 Mar 2012 12:04:19 +0200 nwchem (6.1-2) unstable; urgency=low * debian/patches/05_avoid_inline_assembler.patch: New patch, avoids the inlining of assembler on architectures other than i386 and amd64. * debian/patches/02_makefile_flags.patch: Updated to also set peigs/DEFS to useful values, avoids unconditional use of ifort as fortran compiler on ia64. * debian/patches/06_statfs_kfreebsd.patch: New patch, fixes header files for statfs definitions on kfreebsd-*. * debian/patches/07_ga_target_force_linux.patch: New patch, forces the Global Arrays TARGET variable to LINUX on s390*. * debian/patches/08_lapack_constants_headers.patch: New patch, fixes platform definitions so that the lapack symbols get defined. -- Michael Banck Sat, 11 Feb 2012 19:38:26 +0100 nwchem (6.1-1) unstable; urgency=low * New upstream release. [ Michael Banck ] * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/02_makefile_flags.patch: Use internal blas and lapack code. * debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64 (Closes: #632611 and LP: #791308). * debian/control (Build-Depends): Added openssh-client. * debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes: #654658). * debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables. * debian/TODO: New file. * debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and libscalapack-mpi-dev. * debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the diff output for failed tests. * debian/patches/series: Adjusted. * debian/testsuite: Optionally run all tests if "all" is passed as option. * debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS contains "checkall". [ Daniel Leidert ] * debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields. (Priority): Moved to extra according to policy section 2.5. (Standards-Version): Bumped to 3.9.2. (Description): Fixed a typo. * debian/watch: Added. * debian/patches/03_hurd-i386_define_path_max.patch: Added. - Define MAX_PATH if not defines to fix FTBFS on hurd. * debian/patches/series: Adjusted. -- Michael Banck Thu, 09 Feb 2012 20:02:41 +0100 nwchem (6.0-2) unstable; urgency=low * debian/control (Description): Overhaul, specifying the various NWChem features. * debian/nwchem.links: Renamed to... * debian/nwchem-data.links: ... this. * debian/nwchem-data.links: Added a symlink for the pseudo-potential library. * debian/nwchem-data.dirs: New file. * debian/testsuite: Add some more tests. * debian/control (Build-Depends): Added mpi-default-dev. * debian/rules (USE_MPI, USE_MPIF, LIBMPI, MPI_LIB, MPI_INCLUDE): New variables. * debian/rules (CCSDTQ): New variable, gets set if DEB_BUILD_OPTIONS includes "ccsdtq". * debian/rules (override_dh_auto_build): Do not touch stamp file. * debian/nwchem.install: Do not ship the programmer's manual for now. * debian/rules (override_dh_auto_test): Do not abort build on testsuite failures. * debian/control (Build-Depends): Added libblas-dev, liblapack-dev, libscalapack-mpi-dev and libblacs-mpi-dev,. * debian/rules (HAS_BLAS, BLASOPT, USE_SCALAPACK, SCALAPACK, BLACS): New variables. * debian/patches/02_makefile_flags.patch: New patch, force gfortran defaults to all applicable architectures. * debian/control (Build-Depends): Added mpi-default-bin. * debian/control (nwchem/Depends): Added mpi-default-bin. * debian/rules (override_dh_clean): Remove src/tools/lib and QA/scratchdir directories as well. * debian/rules: Include /usr/share/mpi-default-dev/debian_defaults. * debian/rules (SCALAPACK, BLACS): Use $(ARCH_DEFAULT_MPI_IMPL) variable to specify library names. -- Michael Banck Wed, 28 Sep 2011 00:28:20 +0200 nwchem (6.0-1) unstable; urgency=low * Initial upload (Closes: #598728). -- Michael Banck Mon, 25 Apr 2011 10:15:12 +0200 debian/nwchem.manpages0000664000000000000000000000002012165557330012165 0ustar debian/nwchem.1 debian/nwchem.install0000664000000000000000000000010711634674376012060 0ustar bin/LINUX*/nwchem usr/bin doc/user/userpdf.pdf usr/share/doc/nwchem debian/control0000664000000000000000000001427612255456037010616 0ustar Source: nwchem Section: science Priority: extra Maintainer: Ubuntu Developers XSBC-Original-Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: autotools-dev (>> 20100122.1), csh, debhelper (>= 7.0.50~), gcc-4.7, gfortran-4.7, libblacs-mpi-dev, mpi-default-bin, mpi-default-dev, openssh-client, python-dev (>= 2.6.6-3~), texlive, zlib1g-dev Standards-Version: 3.9.4 X-Python-Version: current Homepage: http://www.nwchem-sw.org Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/nwchem/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/nwchem/ Package: nwchem Architecture: any Depends: mpi-default-bin, nwchem-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends} Description: High-performance computational chemistry software NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. . NWChem can handle: . * Molecular electronic structure methods using gaussian basis functions for high-accuracy calculations of molecules * Pseudopotentials plane-wave electronic structure methods for calculating molecules, liquids, crystals, surfaces, semi-conductors or metals * Ab-initio and classical molecular dynamics simulations * Mixed quantum-classical simulations * Parallel scaling to thousands of processors . Features include: * Molecular electronic structure methods, analytic second derivatives: - Restricted/unrestricted Hartree-Fock (RHF, UHF) - Restricted Density Functional Theory (DFT) using many local, non-local (gradient-corrected) or hybrid (local, non-local, and HF) exchange-correlation potentials * Molecular electronic structure methods, analytic gradients: - Restricted open-shell Hartree-Fock (ROHF) - Unrestricted Density Functional Theory (DFT) - Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF reference - Complete active space SCF (CASSCF) * Molecular electronic structure methods, single-point energies: - MP2 with resolution of the identity integral approximation (RI-MP2), using RHF and UHF reference - Coupled cluster singles and doubles, triples or pertubative triples (CCSD, CCSDT, CCSD(T)), with RHF and UHF reference - Configuration interaction (CISD, CISDT, and CISDTQ) - Second-order approximate coupled-cluster singles doubles (CC2) - State-specific multireference coupled cluster methods (MRCC) (Brillouin-Wigner (BW-MRCC) and Mukherjee (Mk-MRCC) approaches) * Further molecular electronic structure features: - Geometry optimization including transition state searches, constraints and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero Temperature String methods) - Vibrational frequencies - Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2, Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference - Solvatisation using the Conductor-like screening model (COSMO) for RHF, ROHF and DFT, including analytical gradients - Hybrid calculations using the two- and three-layer ONIOM method - Relativistic effects via spin-free and spin-orbit one-electron Douglas-Kroll and zeroth-order regular approximations (ZORA) and one-electron spin-orbit effects for DFT via spin-orbit potentials * Pseudopotential plane-wave electronic structure: - Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band structure methods for calculating molecules, liquids, crystals, surfaces, semi-conductors or metals - Geometry/unit cell optimization including transition state searches - Vibrational frequencies - LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and unrestricted) - SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and unrestricted) - Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving pseudopotentials with semicore corrections - Wavefunction, density, electrostatic and Wannier plotting - Band structure and density of states generation * Car-Parrinello ab-initio molecular dynamics (CPMD): - Constant energy and constant temperature dynamics - Verlet algorithm for integration - Geometry constraints in cartesian coordinates * Classical molecular dynamics (MD): - Single configuration energy evaluation - Energy minimization - Molecular dynamics simulation - Free energy simulation (multistep thermodynamic perturbation (MSTP) or multiconfiguration thermodynamic integration (MCTI) methods with options of single and/or dual topologies, double wide sampling, and separation- shifted scaling) - Force fields providing effective pair potentials, first order polarization, self consistent polarization, smooth particle mesh Ewald (SPME), periodic boundary conditions and SHAKE constraints * Mixed quantum-classical: - Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and molecular dynamics simulations - Quantum molecular dynamics simulation by using any of the quantum mechanical methods capable of returning gradients. Package: nwchem-data Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Description: High-performance computational chemistry software (data files) NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. . This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files. debian/nwchem.doc-base0000664000000000000000000000122512165557330012057 0ustar Document: nwchem-user Title: NWChem User Documentation Author: NWChem Developer Consortium Abstract: NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Section: Science/Chemistry Format: PDF Files: /usr/share/doc/nwchem/userpdf.pdf.gz debian/nwchem-data.install0000664000000000000000000000014611555316753012764 0ustar src/basis/libraries usr/share/nwchem src/data/* usr/share/nwchem src/nwpw/libraryps usr/share/nwchem debian/rules0000775000000000000000000000421012177416341010253 0ustar #!/usr/bin/make -f # -*- makefile -*- #export DH_VERBOSE=1 DEB_HOST_ARCH_BITS := $(shell dpkg-architecture -qDEB_HOST_ARCH_BITS) ifneq (,$(filter checkall,$(DEB_BUILD_OPTIONS))) export RUN_ALL_TESTS ="yes" endif include /usr/share/mpi-default-dev/debian_defaults ifeq ($(DEB_HOST_ARCH_BITS),64) export NWCHEM_TARGET=LINUX64 #export USE_SCALAPACK_I8="yes" #export BLAS_SIZE=4 else export NWCHEM_TARGET=LINUX #export USE_SCALAPACK="yes" endif export NWCHEM_TOP=${CURDIR} export NWCHEM_MODULES="pnnl" export PYTHONVERSION=$(shell pyversions -dv) export PYTHONHOME=$(shell python-config --prefix) export LIBDIR=${NWCHEM_TOP}/lib/${NWCHEM_TARGET} export LARGE_FILES=TRUE export FC=gfortran export USE_MPI="y" export USE_MPIF="y" export USE_MPIF4="y" export LIBMPI=-lmpi export MPI_LIB=/usr/lib export MPI_INCLUDE=/usr/include/mpi ifneq (,$(filter ccsdtq,$(DEB_BUILD_OPTIONS))) export CCSDTQ="yes" endif export MRCC_METHODS=y export HAS_BLAS="yes" export BLASOPT=-lblas -llapack #export SCALAPACK=-lscalapack-$(ARCH_DEFAULT_MPI_IMPL) export BLACS=-lblacs-$(ARCH_DEFAULT_MPI_IMPL) -lblacsCinit-$(ARCH_DEFAULT_MPI_IMPL) export ARMCI_NETWORK=SOCKETS %: dh $@ --with autotools_dev,python2 --parallel override_dh_auto_build: mkdir -p $(CURDIR)/bin/${NWCHEM_TARGET} (cd $(CURDIR)/doc && make pdf) (cd $(CURDIR)/src && NWCHEM_TOP=$(CURDIR) make nwchem_config) (cd $(CURDIR)/src && make) (cd $(CURDIR)/src/util && make) (cd $(CURDIR)/src && make link) override_dh_auto_clean: dh_testdir -(cd $(CURDIR)/src && make realclean) -(cd $(CURDIR)/doc && make realclean) rm -rf $(CURDIR)/bin $(CURDIR)/lib $(CURDIR)/src/tools/lib rm -rf $(CURDIR)/QA/scratchdir $(CURDIR)/QA/testoutputs rm -f src/util/util_version.F src/stubs.F find $(CURDIR) -name "*.stamp" | xargs rm -f dh_auto_clean export RUNTESTS=$(CURDIR)/QA/runtests.unix export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem export NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries/ export NWCHEM_NWPW_LIBRARY=${NWCHEM_TOP}/src/nwpw/libraryps/ override_dh_auto_test: dh_testdir -(cd $(CURDIR)/QA && if [ "$(RUN_ALL_TESTS)" = "yes" ]; then \ ../debian/testsuite all; else ../debian/testsuite; fi) debian/watch0000664000000000000000000000033412177174564010237 0ustar version=3 opts=filenamemangle=s/.*(Nwchem-[\d.]+.*?\.tar\.gz)/$1/g,uversionmangle=s/([\d.]+?)\.r(?:evision)?(\d+)/$1+r$2/g \ http://www.nwchem-sw.org/index.php/Download .*Nwchem-([\d.]+(?:r(?:evision)?\d+)?).*?\.tar\.gz debian/nwchem.examples0000664000000000000000000000002311555316753012217 0ustar QA/tests/h2o*/*.nw debian/nwchem-data.dirs0000664000000000000000000000004111637215261012242 0ustar /usr/share/nwchem/libraryps/nwpw debian/patches/0000775000000000000000000000000012177416412010624 5ustar debian/patches/08_lapack_constants_headers.patch0000664000000000000000000000041512177255546017207 0ustar --- a/src/peigs/h/blas_lapack.h +++ b/src/peigs/h/blas_lapack.h @@ -144,7 +144,7 @@ #endif -#ifdef PENTIUM +#if defined(LINUX) || defined(LINUX64) /* wild ass guess; same as sparc */ #define DLAMCHE 2.2204460492503131e-16 #define DLAMCHP 2.2204460492503131e-16 debian/patches/03_hurd-i386_define_path_max.patch0000664000000000000000000000036511714767555017014 0ustar --- a/src/tools/pario/eaf/eaf.c +++ b/src/tools/pario/eaf/eaf.c @@ -34,6 +34,9 @@ #include #include #endif +#ifndef PATH_MAX +#define PATH_MAX 4096 +#endif #ifdef INTERIX extern char* strdup(const char*); #endif debian/patches/01_hardcode_basis-sets_location.patch0000664000000000000000000000121512177255546017753 0ustar --- a/src/basis/GNUmakefile +++ b/src/basis/GNUmakefile @@ -20,7 +20,7 @@ @echo "E.g., setenv NWCHEM_TOP /home/nwchem_user/nwchem" @exit 1 endif - LIB_DEFINES = -DBASIS_LIBRARY="'$(SRCDIR)'" + LIB_DEFINES = -DBASIS_LIBRARY="'/usr/share/nwchem/libraries/'" ifeq ($(TARGET),FUJITSU_VPP) LIB_DEFINES = -Wp,-DBASIS_LIBRARY="'$(SRCDIR)'" --- a/src/nwpw/libraryps/GNUmakefile +++ b/src/nwpw/libraryps/GNUmakefile @@ -21,7 +21,7 @@ @echo "E.g., setenv NWCHEM_TOP /home/nwchem_user/nwchem" @exit 1 endif - LIB_DEFINES = -DNWPW_LIBRARY="'$(SRCDIR)'" + LIB_DEFINES = -DNWPW_LIBRARY="'/usr/share/nwchem/libraryps/'" LIB_INCLUDES = debian/patches/06_statfs_kfreebsd.patch0000664000000000000000000000171712177255546015342 0ustar --- a/src/tools/ga-5-2/pario/elio/eliop.h +++ b/src/tools/ga-5-2/pario/elio/eliop.h @@ -27,7 +27,7 @@ #if (defined(CRAY) && !defined(__crayx1)) || defined(NEC) # include # define STATVFS statfs -#elif defined(__FreeBSD__) || defined(MACX) +#elif (defined(__FreeBSD__) || defined(MACX)) && !defined(GLIBC) # include # include # define STATVFS statfs @@ -36,7 +36,7 @@ # define STATVFS _stat # define S_ISDIR(mode) ((mode&S_IFMT) == S_IFDIR) # define S_ISREG(mode) ((mode&S_IFMT) == S_IFREG) -#elif defined(CYGNUS) || defined(LINUX) || defined(CYGWIN) || defined(BGL) || defined(BGP) || defined(BGQ) || defined(HPUX) +#elif defined(CYGNUS) || defined(LINUX) || defined(CYGWIN) || defined(BGL) || defined(BGP) || defined(BGQ) || defined(HPUX) || defined(__GLIBC__) # include # define STATVFS statfs # define NO_F_FRSIZE debian/patches/11_fix_armci_locks.patch0000664000000000000000000000154112177255546015314 0ustar --- a/src/tools/ga-5-2/armci/src/include/locks.h +++ b/src/tools/ga-5-2/armci/src/include/locks.h @@ -12,8 +12,13 @@ # include "spinlock.h" #endif -#if !(defined(PMUTEX) || defined(PSPIN) || defined(SPINLOCK)) -# error cannot run +#if defined(PTHREADS) && !(defined(PMUTEXES) || defined(SPINLOCK)||defined(QUADRICS)) +# if defined(LINUX) && defined(__sparc__) && defined(GM) +# define PMUTEXES +# include +# else + cannot run +# endif #endif #if (defined(SPINLOCK) || defined(PMUTEX) || defined(PSPIN) || defined(HITACHI)) && !(defined(BGML) || defined(DCMF)) --- a/src/tools/ga-5-2/armci/src/locks/locks.c +++ b/src/tools/ga-5-2/armci/src/locks/locks.c @@ -13,7 +13,9 @@ # include #endif +#if defined(SPINLOCK) PAD_LOCK_T *_armci_int_mutexes; +#endif #if !defined(armci_die) extern void armci_die(char*,int); debian/patches/02_makefile_flags.patch0000664000000000000000000001110012177255546015101 0ustar --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1338,7 +1338,7 @@ endif -ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN INTERIX)) +ifeq ($(TARGET),$(findstring $(TARGET),LINUX LINUX64 CYGNUS CYGWIN INTERIX)) # # # Linux or Cygwin under Windows running on an x86 using g77 @@ -1356,26 +1356,26 @@ /bin/rm -f /tmp/$$$$.c) || exit 1 FC = gfortran - LINUXCPU = $(shell uname -m |\ + LINUXCPU_ = $(shell uname -m |\ awk ' /sparc/ { print "sparc" }; /i*86/ { print "x86" }; /ppc*/ { print "ppc"} ' ) ifeq ($(BUILDING_PYTHON),python) # EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 # EXTRA_LIBS += -L/home/edo/tcltk/lib/LINUX -ltk8.3 -ltcl8.3 -L/usr/X11R6/lib -lX11 -ldl # needed if python was built with pthread support - EXTRA_LIBS += -lz -lreadline -lncurses -lnwcutil -lpthread -lutil -ldl -lsysfs + EXTRA_LIBS += $(shell python-config --libs) -lz -lnwcutil endif - DEFINES = -DLINUX + DEFINES = -DLINUX -DGCC4 -DGCC46 FOPTIMIZE = -O2 ifeq ($(FC),gfortran) - FOPTIONS = -Wextra -ffast-math #-Wunused + FOPTIONS = -g -O2 -ffast-math #-Wunused FOPTIMIZE += -ffast-math -Wuninitialized _FC=gfortran DEFINES += -DGFORTRAN endif - COPTIONS = -Wall + COPTIONS = -g -O2 COPTIMIZE = -g -O2 ifeq ($(LINUXCPU),x86) @@ -1386,7 +1386,7 @@ DEFINES += -DCYGWIN -DCYGNUS endif - _CPU = $(shell uname -m ) + _CPU_ = $(shell uname -m ) _G77V33= $(shell g77 -v 2>&1|egrep spec|head -n 1|awk ' /3.3/ {print "Y"}') ifeq ($(FC),g77) @@ -1511,8 +1511,9 @@ ifeq ($(_FC),gfortran) #gcc version 4.1.0 20050525 (experimental) LINK.f = gfortran $(LDFLAGS) - FOPTIONS = -Wextra -ffast-math #-Wunused + FOPTIONS = -g -O2 -ffast-math #-Wunused FOPTIMIZE = -O2 -ffast-math -Wuninitialized + COPTIONS = -g -O2 ifeq ($(_CPU),i786) FOPTIONS += -march=pentium4 -mtune=pentium4 FVECTORIZE = $(FOPTIMIZE) -O3 -ftree-vectorize @@ -1687,10 +1688,6 @@ endif FOPTIMIZE = -O2 ifeq ($(FC),gfortran) - FOPTIONS = -m64 - COPTIONS = -m64 - FOPTIONS += -ffast-math #-Wunused - FOPTIMIZE += -ffast-math -Wuninitialized _FC=gfortran DEFINES += -DGFORTRAN endif @@ -1713,7 +1710,7 @@ endif DEFINES += -DEXT_INT MAKEFLAGS = -j 1 --no-print-directory - _CPU = $(shell uname -m ) + _CPU_ = $(shell uname -m ) ifeq ($(BLAS_LIB),) CORE_SUBDIRS_EXTRA += blas endif @@ -1721,7 +1718,11 @@ CORE_SUBDIRS_EXTRA += lapack endif RANLIB = echo - DEFINES += -DLINUX -DLINUX64 + DEFINES += -DLINUX -DLINUX64 -DGCC4 -DGCC46 + ifneq ($(_CPU_),ia64) + FOPTIONS += -m64 + COPTIONS += -m64 + endif ifeq ($(_CPU),alpha) # using COMPAQ/DEC compilers (EA 3/13/2000) FC = fort --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -68,7 +68,7 @@ # this is needed because -DCRAY-T3E cannot be a macro definition it should be -DCRAY_T3E # peigs_TARGET_definition = $(peigs_TARGET) -peigs_CC = $(CC) $(COPTIONS) -I$(peigs_HDIR) -D$(peigs_TARGET_definition) -D$(peigs_CPU) +peigs_CC = $(CC) $(COPTIONS) -I$(peigs_HDIR) -D$(peigs_TARGET_definition) peigs_LINK = $(FC) $(FOPTIONS) -I$(peigs_HDIR) peigs_COMM = TCGMSG peigs_CPP = $(CPP) -I$(peigs_HDIR) -D$(peigs_CPU) -D$(peigs_COMM) -D$(peigs_TARGET_definition) -P @@ -524,17 +524,17 @@ ifeq ($(peigs_TARGET),$(findstring $(peigs_TARGET),LINUX64 CATAMOUNT)) #alpha with /tcgmsg -_CPU = $(shell uname -m ) +_CPU_ = $(shell uname -m ) peigs_COMM = TCGMSG peigs_CODEOBJ = DBLE - peigs_CPP = $(CPP) -D${CPU} -DSTD_DBL + peigs_CPP = $(CPP) -DLINUX64 -DSTD_DBL ifdef USE_INTEGER4 peigs_CPP += -DSTD_INT peigs_CC += -DSTD_INT peigs_FC += -DSTD_INT endif peigs_CC += -DSTD_DBL - peigs_FC += -DSTD_DBL -D$(peigs_COMM) -D$(peigs_CPU) + peigs_FC += -DSTD_DBL -D$(peigs_COMM) -DLINUX64 ifeq ($(_CPU),alpha) peigs_CPU = ALPHA ifeq ($(CC),gcc) @@ -608,7 +608,7 @@ # peigs_COMM = TCGMSG peigs_CODEOBJ = DBLE -peigs_CPU = PENTIUM +peigs_CPU = LINUX ifeq ($(peigs_TARGET), CYGNUS CYGWIN) peigs_CC += -DLINUX --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -97,6 +97,7 @@ EXTRA_OBJ = dec_fpe.o endif ifeq ($(NWCHEM_TARGET),$(findstring $(NWCHEM_TARGET),LINUX64 CATAMOUNT)) + EXTRA_OBJ = linux_cpu.o linux_shift.o linux_random.o erfc.o linux_setfpucw.o ifeq ($(_CPU),alpha) ifeq ($(FC),fort) EXTRA_OBJ += dec_fpe.o debian/patches/07_ga_target_force_linux.patch0000664000000000000000000000302512177255546016516 0ustar --- a/src/tools/ga-5-2/armci/configure +++ b/src/tools/ga-5-2/armci/configure @@ -3208,11 +3208,11 @@ ga_cv_target_base=FUJITSU_VPP ;; #( *hpux*) : ga_cv_target_base=HPUX ;; #( + *linux*) : + ga_cv_target_base=LINUX ;; #( *ibm*) : ga_cv_target_base=IBM ;; #( #[TODO], [ga_cv_target_base=LAPI], - *linux*) : - ga_cv_target_base=LINUX ;; #( *darwin*) : ga_cv_target_base=MACX ;; #( *apple*) : --- a/src/tools/ga-5-2/m4/ga_target.m4 +++ b/src/tools/ga-5-2/m4/ga_target.m4 @@ -68,9 +68,9 @@ [*cygwin*], [ga_cv_target_base=CYGWIN], [*fujitsu*], [ga_cv_target_base=FUJITSU_VPP], [*hpux*], [ga_cv_target_base=HPUX], + [*linux*], [ga_cv_target_base=LINUX], [*ibm*], [ga_cv_target_base=IBM], #[TODO], [ga_cv_target_base=LAPI], - [*linux*], [ga_cv_target_base=LINUX], [*darwin*], [ga_cv_target_base=MACX], [*apple*], [ga_cv_target_base=MACX], [*superux*], [ga_cv_target_base=NEC], --- a/src/tools/ga-5-2/configure +++ b/src/tools/ga-5-2/configure @@ -3422,11 +3422,11 @@ ga_cv_target_base=FUJITSU_VPP ;; #( *hpux*) : ga_cv_target_base=HPUX ;; #( + *linux*) : + ga_cv_target_base=LINUX ;; #( *ibm*) : ga_cv_target_base=IBM ;; #( #[TODO], [ga_cv_target_base=LAPI], - *linux*) : - ga_cv_target_base=LINUX ;; #( *darwin*) : ga_cv_target_base=MACX ;; #( *apple*) : debian/patches/04_show_testsuite_diff_output.patch0000664000000000000000000000037512177255546017667 0ustar --- a/QA/runtests.unix +++ b/QA/runtests.unix @@ -328,7 +328,7 @@ continue endif - diff -w $STUB.ok.out.nwparse $STUB.out.nwparse >& /dev/null + diff -w $STUB.ok.out.nwparse $STUB.out.nwparse @ diff1status = $status # endif debian/patches/10_force_gcc-4.7.patch0000664000000000000000000000426312177255546014403 0ustar --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1355,7 +1355,7 @@ $(CPP) $(CPPFLAGS) /tmp/$$$$.c | sed '/^$$/d' > $*.f; \ /bin/rm -f /tmp/$$$$.c) || exit 1 - FC = gfortran + FC = gfortran-4.7 LINUXCPU_ = $(shell uname -m |\ awk ' /sparc/ { print "sparc" }; /i*86/ { print "x86" }; /ppc*/ { print "ppc"} ' ) @@ -1369,10 +1369,10 @@ DEFINES = -DLINUX -DGCC4 -DGCC46 FOPTIMIZE = -O2 - ifeq ($(FC),gfortran) + ifeq ($(FC),gfortran-4.7) FOPTIONS = -g -O2 -ffast-math #-Wunused FOPTIMIZE += -ffast-math -Wuninitialized - _FC=gfortran + _FC=gfortran-4.7 DEFINES += -DGFORTRAN endif COPTIONS = -g -O2 @@ -1469,8 +1469,8 @@ ifeq ($(FC),ifort) _FC=ifc endif - ifeq ($(FC),gfortran) - _FC=gfortran + ifeq ($(FC),gfortran-4.7) + _FC=gfortran-4.7 DEFINES += -DGFORTRAN endif ifeq ($(_FC),ifc) @@ -1508,9 +1508,9 @@ FOPTIMIZE += -ansi_alias- endif endif - ifeq ($(_FC),gfortran) + ifeq ($(_FC),gfortran-4.7) #gcc version 4.1.0 20050525 (experimental) - LINK.f = gfortran $(LDFLAGS) + LINK.f = gfortran-4.7 $(LDFLAGS) FOPTIONS = -g -O2 -ffast-math #-Wunused FOPTIMIZE = -O2 -ffast-math -Wuninitialized COPTIONS = -g -O2 @@ -1683,16 +1683,16 @@ _FC=ifort endif ifndef _FC - FC=gfortran - _FC=gfortran + FC=gfortran-4.7 + _FC=gfortran-4.7 endif FOPTIMIZE = -O2 - ifeq ($(FC),gfortran) - _FC=gfortran + ifeq ($(FC),gfortran-4.7) + _FC=gfortran-4.7 DEFINES += -DGFORTRAN endif ifdef USE_I4FLAGS - ifeq ($(_FC),gfortran) + ifeq ($(_FC),gfortran-4.7) #wrong FOPTIONS += -fdefault-integer-8 else ifeq ($(_FC),crayftn) FOPTIONS += -s integer32 @@ -1700,7 +1700,7 @@ FOPTIONS += -i4 endif else - ifeq ($(_FC),gfortran) + ifeq ($(_FC),gfortran-4.7) FOPTIONS += -fdefault-integer-8 else ifeq ($(_FC),crayftn) FOPTIONS += -s integer64 debian/patches/12_pythonlib_multiarch_path.patch0000664000000000000000000000113412177255546017253 0ustar --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2322,9 +2322,9 @@ PYTHONLIBTYPE=a endif ifdef USE_PYTHON64 - CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) + CORE_LIBS += $(shell ls $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config*/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)) else - CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) + CORE_LIBS += $(shell ls $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config*/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)) endif endif # debian/patches/series0000664000000000000000000000046112166235203012035 0ustar 01_hardcode_basis-sets_location.patch 02_makefile_flags.patch 03_hurd-i386_define_path_max.patch 04_show_testsuite_diff_output.patch 06_statfs_kfreebsd.patch 07_ga_target_force_linux.patch 08_lapack_constants_headers.patch 10_force_gcc-4.7.patch 11_fix_armci_locks.patch 12_pythonlib_multiarch_path.patch debian/compat0000664000000000000000000000000211555316753010401 0ustar 7 debian/TODO0000664000000000000000000000141212166235351007662 0ustar Debian TODO for NWChem ====================== 1. Replace NWChem internal blas/lapack code with linking to standard refblas/lapack or ATLAS libraries. Currently, the amd64 packages result in testsuite failures due to crashes in ARMCI/Global Arrays (GA) for lapack calls when linked against external linear algebra libraries. 2. Replace NWChem internal ARMCI/GA libraries with linking to external (to be packaged) GA libraries. For NWChem-6.3, GA-5.2 is used. 3. Reintroduce use of scalapack. Building with scalapack and linking to the libraries has been disabled in nwchem_6.1-1. 4. Switch to gcc-4.8. So far, using gcc-4.8 makes some test cases hang and makes the numerics of some others totally wrong. 5. NWChem segfaults if no input file is given on the command line. debian/testsuite0000775000000000000000000002226412166135053011157 0ustar #!/bin/csh -f # # $Id: doqmtests,v 1.63 2008-12-07 19:26:52 jhammond Exp $ # set np = 1 if ($1 == "all") then $RUNTESTS procs $np 5h2o_core $RUNTESTS procs $np acr-camb3lyp-cdfit $RUNTESTS procs $np acr-camb3lyp-direct $RUNTESTS procs $np acr_lcblyp $RUNTESTS procs $np Ar_b2plyp_cc-vqz $RUNTESTS procs $np Ar_scf-mp2_cc-vqz $RUNTESTS procs $np auh2o $RUNTESTS procs $np aump2 $RUNTESTS procs $np autosym $RUNTESTS procs $np band $RUNTESTS procs $np bf_cis $RUNTESTS procs $np bq_nio $RUNTESTS procs $np br2_dk $RUNTESTS procs $np bsse_dft_trimer $RUNTESTS procs $np bsse_scf_optim $RUNTESTS procs $np c2h4 $RUNTESTS procs $np c60_ecp $RUNTESTS procs $np carbon_fon $RUNTESTS procs $np ch2_props4_bp $RUNTESTS procs $np ch3f-lc-wpbe $RUNTESTS procs $np ch3f-lc-wpbeh $RUNTESTS procs $np ch3f_notrans_cosmo $RUNTESTS procs $np ch3f_rot $RUNTESTS procs $np ch3f_trans $RUNTESTS procs $np ch3f_trans_cam_nmr $RUNTESTS procs $np ch3f_trans_cosmo $RUNTESTS procs $np ch3f_unrot $RUNTESTS procs $np ch3f_zora_shielding $RUNTESTS procs $np ch3_m06-hf $RUNTESTS procs $np ch4cl_zts $RUNTESTS procs $np ch4_zts $RUNTESTS procs $np ch5n_nbo $RUNTESTS procs $np cho_bp_props $RUNTESTS procs $np cho_bp_zora_finite $RUNTESTS procs $np cnh5_m06-2x $RUNTESTS procs $np co_core $RUNTESTS procs $np cosmo_h2o $RUNTESTS procs $np cosmo_h2o_bq $RUNTESTS procs $np cosmo_h2o_dft $RUNTESTS procs $np cosmo_trichloroethene $RUNTESTS procs $np crown $RUNTESTS procs $np cu2_m06-l $RUNTESTS procs $np cui_hiraobs $RUNTESTS procs $np cytosine_ccsd $RUNTESTS procs $np detci_bug $RUNTESTS procs $np dft_bsse $RUNTESTS procs $np dft_cr2 $RUNTESTS procs $np dft_feco5 $RUNTESTS procs $np dft_he2+ $RUNTESTS procs $np dft_li2freq $RUNTESTS procs $np dft_m05nh2ch3 $RUNTESTS procs $np dft_meta $RUNTESTS procs $np dft_mpw1k $RUNTESTS procs $np dft_mpwb1khf $RUNTESTS procs $np dft_ozone $RUNTESTS procs $np dft_semidirect $RUNTESTS procs $np dft_sicoep_h2 $RUNTESTS procs $np dft_sicperth2o $RUNTESTS procs $np dft_siosi3 $RUNTESTS procs $np dft_x $RUNTESTS procs $np dielsalder $RUNTESTS procs $np disp_dimer_ch4 $RUNTESTS procs $np dmo_tddft_cd $RUNTESTS procs $np dmo_tddft_cd_velocity $RUNTESTS procs $np dntmc_h2o_nh3 $RUNTESTS procs $np dplot $RUNTESTS procs $np dplot_dft $RUNTESTS procs $np esp $RUNTESTS procs $np esp_uhf $RUNTESTS procs $np etf_hcons $RUNTESTS procs $np ethane_qmmm $RUNTESTS procs $np ethanol $RUNTESTS procs $np et_zn_dimer $RUNTESTS procs $np fh_m06 $RUNTESTS procs $np geom_load_pdb $RUNTESTS procs $np geom_load_xyz $RUNTESTS procs $np geom_zmatrix $RUNTESTS procs $np grad_nh3_trimer $RUNTESTS procs $np grad_ozone $RUNTESTS procs $np h2_bnl $RUNTESTS procs $np h2_bnl2007 $RUNTESTS procs $np h2mp2 $RUNTESTS procs $np h2o $RUNTESTS procs $np h2o2-prop-notrans $RUNTESTS procs $np h2o-b3lyp-disp $RUNTESTS procs $np h2o-bhlyp $RUNTESTS procs $np h2o_bnl $RUNTESTS procs $np h2o_bnl2007_tddft $RUNTESTS procs $np h2o-camb3lyp-pol $RUNTESTS procs $np h2o-camb3lyp-pol-cdfit $RUNTESTS procs $np h2o-cambeckehh $RUNTESTS procs $np h2o-campbe0 $RUNTESTS procs $np h2o_ccca $RUNTESTS procs $np h2o_cg_opt $RUNTESTS procs $np h2o_cg_opt_rob3lyp $RUNTESTS procs $np h2o_cg_opt_ub3lyp $RUNTESTS procs $np h2o_cg_to_diag $RUNTESTS procs $np h2o_cg_to_diag_ub3lyp $RUNTESTS procs $np h2o_core $RUNTESTS procs $np h2o_diag_opt $RUNTESTS procs $np h2o_diag_opt_ub3lyp $RUNTESTS procs $np h2o_diag_to_cg $RUNTESTS procs $np h2o_diag_to_cg_ub3lyp $RUNTESTS procs $np h2o_dk $RUNTESTS procs $np h2o_fixed $RUNTESTS procs $np h2o_frozemb $RUNTESTS procs $np h2o_hcons $RUNTESTS procs $np h2o-lcpbe $RUNTESTS procs $np h2o-noscf $RUNTESTS procs $np h2o_opt $RUNTESTS procs $np h2o_qmd $RUNTESTS procs $np h2o_raman_1 $RUNTESTS procs $np h2o_raman_2 $RUNTESTS procs $np h2o_raman_3 $RUNTESTS procs $np h2o_raman_4 $RUNTESTS procs $np h2o-response $RUNTESTS procs $np h2o_rodft $RUNTESTS procs $np h2o_rpbe0_cg $RUNTESTS procs $np h2o_selci $RUNTESTS procs $np h2o-ssb-d $RUNTESTS procs $np h2o-ssb-d-b3lyp $RUNTESTS procs $np h2o-ssb-d-opt $RUNTESTS procs $np h2o_ub3lyp_cg $RUNTESTS procs $np h2o_vs98 $RUNTESTS procs $np h2o_vscf $RUNTESTS procs $np h2o_zts $RUNTESTS procs $np h2s_finite $RUNTESTS procs $np h3_dirdyvtst $RUNTESTS procs $np h3tr1 $RUNTESTS procs $np had $RUNTESTS procs $np He_b2plyp_cc-vqz $RUNTESTS procs $np He_scf-mp2_cc-vqz $RUNTESTS procs $np hess_actlist $RUNTESTS procs $np hess_biph $RUNTESTS procs $np hess_c6h6 $RUNTESTS procs $np hess_cg_nh3_b3lyp $RUNTESTS procs $np hess_ch4 $RUNTESTS procs $np hess_h2o $RUNTESTS procs $np hess_nh3 $RUNTESTS procs $np hess_nh3_dimer $RUNTESTS procs $np hess_nh3_ub3lyp $RUNTESTS procs $np hi_nodisk $RUNTESTS procs $np hi_zora_sf $RUNTESTS procs $np hi_zora_so $RUNTESTS procs $np i2_zora_so $RUNTESTS procs $np intchk $RUNTESTS procs $np k6h2o $RUNTESTS procs $np lysH-qmmm $RUNTESTS procs $np lys_qmmm $RUNTESTS procs $np mcscf_ch2 $RUNTESTS procs $np mcscf_ozone $RUNTESTS procs $np mep-test $RUNTESTS procs $np mp2_si2h6 $RUNTESTS procs $np myo $RUNTESTS procs $np n2_ccsd $RUNTESTS procs $np na_k $RUNTESTS procs $np Ne_b2plyp_cc-vqz $RUNTESTS procs $np Ne_scf-mp2_cc-vqz $RUNTESTS procs $np o2_bnl $RUNTESTS procs $np o2_bnl2007 $RUNTESTS procs $np o2_ccca $RUNTESTS procs $np o2_hfattn $RUNTESTS procs $np o2_zora_so $RUNTESTS procs $np o3-broken-symm $RUNTESTS procs $np o3-mixang $RUNTESTS procs $np oh2 $RUNTESTS procs $np oh3tr3 $RUNTESTS procs $np oniom1 $RUNTESTS procs $np oniom2 $RUNTESTS procs $np oniom3 $RUNTESTS procs $np paw $RUNTESTS procs $np pbe-tddft $RUNTESTS procs $np pbo_nesc1e $RUNTESTS procs $np pkzb $RUNTESTS procs $np prep $RUNTESTS procs $np prop_cg_nh3_b3lyp $RUNTESTS procs $np prop_ch3f $RUNTESTS procs $np propene $RUNTESTS procs $np prop_h2o $RUNTESTS procs $np prop_uhf_ch3f $RUNTESTS procs $np prop_uhf_h2o $RUNTESTS procs $np pspw $RUNTESTS procs $np pspw2 $RUNTESTS procs $np pspw_md $RUNTESTS procs $np pspw_polarizability $RUNTESTS procs $np pspw_qmmm $RUNTESTS procs $np pspw_SiC $RUNTESTS procs $np pspw_stress $RUNTESTS procs $np ptatom $RUNTESTS procs $np pyqa $RUNTESTS procs $np qmmm_esp0 $RUNTESTS procs $np qmmm_freq $RUNTESTS procs $np qmmm_grad0 $RUNTESTS procs $np qmmm_opt0 $RUNTESTS procs $np rimp2_he $RUNTESTS procs $np rimp2_ne $RUNTESTS procs $np rohf_cn $RUNTESTS procs $np sadbig $RUNTESTS procs $np sad_ch3hf $RUNTESTS procs $np sadsmall $RUNTESTS procs $np scf_feco5 $RUNTESTS procs $np si2cl6_gc $RUNTESTS procs $np sif_sodft $RUNTESTS procs $np small_intchk $RUNTESTS procs $np startag $RUNTESTS procs $np t3esigfpe $RUNTESTS procs $np tagcheck $RUNTESTS procs $np talc $RUNTESTS procs $np tce_active_ccsdt $RUNTESTS procs $np tce_benzene_2emet_1 $RUNTESTS procs $np tce_benzene_2emet_2_disk $RUNTESTS procs $np tce_benzene_2emet_2_ga $RUNTESTS procs $np tce_benzene_2emet_3 $RUNTESTS procs $np tce_benzene_2emet_4 $RUNTESTS procs $np tce_benzene_2emet_5 $RUNTESTS procs $np tce_benzene_2emet_6 $RUNTESTS procs $np tce_c20_triplet $RUNTESTS procs $np tce_cc2_c2 $RUNTESTS procs $np tce_ccsd_densmat $RUNTESTS procs $np tce_ccsd_dplot $RUNTESTS procs $np tce_ccsd_gradient $RUNTESTS procs $np tce_ccsd_t_h2o $RUNTESTS procs $np tce_cr_eom_t_ch_rohf $RUNTESTS procs $np tce_cr_eom_t_ozone $RUNTESTS procs $np tce_dplot $RUNTESTS procs $np tce_eomccsd_densmat $RUNTESTS procs $np tce_eomccsd_dplot $RUNTESTS procs $np tce_eomccsd_gradient $RUNTESTS procs $np tce_eomsd_eomsol1 $RUNTESTS procs $np tce_eomsd_eomsol2 $RUNTESTS procs $np tce_gradients $RUNTESTS procs $np tce_h2o $RUNTESTS procs $np tce_h2o_dipole $RUNTESTS procs $np tce_h2o_eomcc $RUNTESTS procs $np tce_lr_ccsd_c2 $RUNTESTS procs $np tce_lr_ccsd_t $RUNTESTS procs $np tce_lr_ccsd_tq $RUNTESTS procs $np tce_n2 $RUNTESTS procs $np tce_ozone_2eorb $RUNTESTS procs $np tce_polar_ccsd_big $RUNTESTS procs $np tce_polar_ccsd_small $RUNTESTS procs $np tce_polar_ccsdt_small $RUNTESTS procs $np tce_rcr1_eom_t_ch_rohf $RUNTESTS procs $np tce_rcr1_eom_t_ozone $RUNTESTS procs $np tce_rcr2_eom_t_ch_rohf $RUNTESTS procs $np tce_rcr2_eom_t_ozone $RUNTESTS procs $np tce_rohf_uccsd $RUNTESTS procs $np tce_uhf_uccsd $RUNTESTS procs $np tce_uracil_creomact $RUNTESTS procs $np tce_vdw $RUNTESTS procs $np tddft_ac_co $RUNTESTS procs $np tddft_cg_nh3_b3lyp $RUNTESTS procs $np tddft_h2o $RUNTESTS procs $np tddft_h2o_mxvc20 $RUNTESTS procs $np tddft_h2o_uhf $RUNTESTS procs $np tddft_h2o_uhf_mxvc20 $RUNTESTS procs $np tddft_n2+ $RUNTESTS procs $np testtab $RUNTESTS procs $np testtask $RUNTESTS procs $np tpss $RUNTESTS procs $np tpssh $RUNTESTS procs $np tropt-ch3nh2 $RUNTESTS procs $np trypsin $RUNTESTS procs $np uo2_ecp $RUNTESTS procs $np uo2_sodft $RUNTESTS procs $np uo2_sodft_grad $RUNTESTS procs $np uoverlap $RUNTESTS procs $np u_sodft $RUNTESTS procs $np vectors_rotate $RUNTESTS procs $np water $RUNTESTS procs $np xe_zora_sf else $RUNTESTS procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o $RUNTESTS procs $np geom_zmatrix rimp2_ne small_intchk tagcheck testtab $RUNTESTS procs $np h2o_dk cosmo_h2o cosmo_h3co_ecp ch5n_nbo h2s_finite $RUNTESTS procs $np pyqa startag esp esp_uhf dft_bsse $RUNTESTS procs $np dplot dft_meta dft_mpwb1khf prop_uhf_h2o $RUNTESTS procs $np et_zn_dimer vectors_rotate sad_ch3hf $RUNTESTS procs $np band pspw mcscf_ch2 dft_li2freq tce_ccsd_t_h2o $RUNTESTS procs $np tce_cr_eom_t_ch_rohf tce_mrcc_bwcc tddft_h2o $RUNTESTS procs $np water/water_md water/water_pme endif debian/nwchem.lintian-overrides0000664000000000000000000000011512165557330014035 0ustar # only Debian packaging is GPL nwchem: possible-gpl-code-linked-with-openssl