nwchem_6.8.1-5_amd64.deb


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Description

nwchem - High-performance computational chemistry software

Property Value
Distribution Ubuntu 19.04 (Disco Dingo)
Repository Ubuntu Universe amd64
Package filename nwchem_6.8.1-5_amd64.deb
Package name nwchem
Package version 6.8.1
Package release 5
Package architecture amd64
Package type deb
Category universe/science
Homepage http://www.nwchem-sw.org
License -
Maintainer Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Download size 13.30 MB
Installed size 67.13 MB
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
- MP2 with resolution of the identity approximation (RI-MP2)
- Complete active space SCF (CASSCF)
- Time-Dependent Density Functional Theory (TDDFT)
* Molecular electronic structure methods, single-point energies:
- MP2 spin-component scaled approach (SCS-MP2)
- 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.

Alternatives

Package Version Architecture Repository
nwchem_6.8.1-5_i386.deb 6.8.1 i386 Ubuntu Universe
nwchem - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libc6 >= 2.29
libgcc1 >= 1:4.0
libgfortran5 >= 8
liblapack.so.3 -
liblapack3 -
libopenmpi3 -
libscalapack-openmpi2.0 -
mpi-default-bin -
nwchem-data = 6.8.1-5
zlib1g >= 1:1.2.0

Download

Type URL
Mirror archive.ubuntu.com
Binary Package nwchem_6.8.1-5_amd64.deb
Source Package nwchem

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install nwchem deb package:
    # sudo apt-get install nwchem

Files

Path
/usr/bin/nwchem
/usr/share/doc/nwchem/TODO.Debian
/usr/share/doc/nwchem/changelog.Debian.gz
/usr/share/doc/nwchem/copyright
/usr/share/doc/nwchem/examples/h2o-b3lyp-disp.nw
/usr/share/doc/nwchem/examples/h2o-bhlyp.nw
/usr/share/doc/nwchem/examples/h2o-camb3lyp-pol-cdfit.nw
/usr/share/doc/nwchem/examples/h2o-camb3lyp-pol.nw
/usr/share/doc/nwchem/examples/h2o-cambeckehh.nw
/usr/share/doc/nwchem/examples/h2o-campbe0.nw
/usr/share/doc/nwchem/examples/h2o-hse-srhf.nw
/usr/share/doc/nwchem/examples/h2o-hse.nw
/usr/share/doc/nwchem/examples/h2o-lcpbe.nw
/usr/share/doc/nwchem/examples/h2o-noscf.nw
/usr/share/doc/nwchem/examples/h2o-occup-1.nw
/usr/share/doc/nwchem/examples/h2o-occup-2.nw
/usr/share/doc/nwchem/examples/h2o-response.nw
/usr/share/doc/nwchem/examples/h2o-ssb-d-b3lyp.nw
/usr/share/doc/nwchem/examples/h2o-ssb-d-opt.nw
/usr/share/doc/nwchem/examples/h2o-ssb-d.nw
/usr/share/doc/nwchem/examples/h2o-td.nw
/usr/share/doc/nwchem/examples/h2o.nw
/usr/share/doc/nwchem/examples/h2o2-prop-notrans.nw
/usr/share/doc/nwchem/examples/h2o2-response-uhf-damping.nw
/usr/share/doc/nwchem/examples/h2o2-response-uhf.nw
/usr/share/doc/nwchem/examples/h2o2-response.nw
/usr/share/doc/nwchem/examples/h2o2_fde.nw
/usr/share/doc/nwchem/examples/h2o_bnl.nw
/usr/share/doc/nwchem/examples/h2o_bnl2007_tddft.nw
/usr/share/doc/nwchem/examples/h2o_ccca.nw
/usr/share/doc/nwchem/examples/h2o_cg_opt.nw
/usr/share/doc/nwchem/examples/h2o_cg_opt_rob3lyp.nw
/usr/share/doc/nwchem/examples/h2o_cg_opt_ub3lyp.nw
/usr/share/doc/nwchem/examples/h2o_cg_to_diag.nw
/usr/share/doc/nwchem/examples/h2o_cg_to_diag_ub3lyp.nw
/usr/share/doc/nwchem/examples/h2o_core.nw
/usr/share/doc/nwchem/examples/h2o_core_hole.nw
/usr/share/doc/nwchem/examples/h2o_core_hole_repop.nw
/usr/share/doc/nwchem/examples/h2o_dft.nw
/usr/share/doc/nwchem/examples/h2o_dftmp2.nw
/usr/share/doc/nwchem/examples/h2o_dftmp2_cgmin.nw
/usr/share/doc/nwchem/examples/h2o_diag_opt.nw
/usr/share/doc/nwchem/examples/h2o_diag_opt_ub3lyp.nw
/usr/share/doc/nwchem/examples/h2o_diag_to_cg.nw
/usr/share/doc/nwchem/examples/h2o_diag_to_cg_ub3lyp.nw
/usr/share/doc/nwchem/examples/h2o_dk.nw
/usr/share/doc/nwchem/examples/h2o_fixed.nw
/usr/share/doc/nwchem/examples/h2o_frozemb.nw
/usr/share/doc/nwchem/examples/h2o_hcons.nw
/usr/share/doc/nwchem/examples/h2o_opt.nw
/usr/share/doc/nwchem/examples/h2o_raman_1.nw
/usr/share/doc/nwchem/examples/h2o_raman_2.nw
/usr/share/doc/nwchem/examples/h2o_raman_3.nw
/usr/share/doc/nwchem/examples/h2o_raman_4.nw
/usr/share/doc/nwchem/examples/h2o_raman_5.nw
/usr/share/doc/nwchem/examples/h2o_rodft.nw
/usr/share/doc/nwchem/examples/h2o_rpbe0_cg.nw
/usr/share/doc/nwchem/examples/h2o_scf.nw
/usr/share/doc/nwchem/examples/h2o_selci.nw
/usr/share/doc/nwchem/examples/h2o_ub3lyp_cg.nw
/usr/share/doc/nwchem/examples/h2o_udftmp2.nw
/usr/share/doc/nwchem/examples/h2o_udftmp2_cgmin.nw
/usr/share/doc/nwchem/examples/h2o_vscf.nw
/usr/share/doc/nwchem/examples/h2o_zts.nw
/usr/share/lintian/overrides/nwchem
/usr/share/man/man1/nwchem.1.gz

Changelog

2019-03-25 - Andreas Tille <tille@debian.org>
nwchem (6.8.1-5) unstable; urgency=medium
* Team upload
* Fix clean target
Closes: #924817
2019-01-21 - Michael Banck <mbanck@debian.org>
nwchem (6.8.1-4) unstable; urgency=medium
* debian/patches/15_testsuite_print_output_on_failure.patch: Fixed patch. 
* debian/testsuite: Added rt_tddft_dimer_charge testcase. 
2019-01-20 - Michael Banck <mbanck@debian.org>
nwchem (6.8.1-3) unstable; urgency=medium
* debian/rules (GA_COPT, ARMCI_COPT): Removed, no longer needed.
* debian/testsuite: Add -e flag to csh shebang, so that it exits on failure
and rearrange tests so that they are all run in one command.
* debian/control (Build-Depends): Bump libglobalarrays-dev version
requirement to 5.7-4.
* debian/tests: Add autopkgtests.
* debian/testsuite: Comment out numerically unstable or currently failing
tests.
2019-01-02 - Michael Banck <mbanck@debian.org>
nwchem (6.8.1-2) unstable; urgency=medium
* debian/rules (BLAS_SIZE): Set to 4 on all architectures. Closes: #918003.
* debian/rules (USE_SCALAPACK_I8): Removed.
2019-01-01 - Michael Banck <mbanck@debian.org>
nwchem (6.8.1-1) unstable; urgency=medium
* New upstream point release.
* debian/patches/03_hurd-i386_define_path_max.patch: Removed global arrays
patch, no longer neded.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/11_fix_armci_locks.patch: Likewise.
* debian/patches/12_pythonlib_multiarch_path.patch: Removed, applied
upstream.
* debian/patches/20_glibc-2.28_fix.patch: Likewise.
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/04_show_testsuite_diff_output.patch: Refreshed.
* debian/control (Build-Depends): Added libarmci-mpi-dev and
libglobalarrays-dev.
* debian/watch: Updated.
* debian/rules (EXTERNAL_GA_PATH): New variable, using the system
libglobalarrays-dev library.
2018-12-12 - Michael Banck <mbanck@debian.org>
nwchem (6.8+47+gitdf6c956-4) unstable; urgency=medium
* debian/patches/20_glibc-2.28_fix.patch: New patch, replaces loff_t with
off_t, taken from upstream commit 6f6865a8. Closes: #916048.
2018-06-25 - Graham Inggs <ginggs@debian.org>
nwchem (6.8+47+gitdf6c956-3) unstable; urgency=medium
* Team upload
* Use DEB_HOST_MULTIARCH instead of DEB_HOST_GNU_TYPE to fix FTBFS on i386
2018-06-24 - Michael Banck <mbanck@debian.org>
nwchem (6.8+47+gitdf6c956-2) unstable; urgency=medium
[ Drew Parsons ]
* Remove Build-Depends: libblacs-mpi-dev, instead use versioned
Build-Depends: libscalapack-mpi-dev (>= 2).
BLACS is now included in SCALAPACK 2. Closes: #875268.
[ Michael Banck ]
* debian/rules (DEB_HOST_GNU_TYPE): New variable.
* debian/rules (MPI_INCLUDE): update MPI include path with
$DEB_HOST_GNU_TYPE.
* debian/rules (NWCHEM_LONG_PATHS): New variable, should allow for longer
paths (Closes: #722511).
* debian/rules (override_dh_auto_clean): Remove
src/config/{NWCHEM_CONFIG,nwchem_config.h} after dh_auto_clean ran
(Closes: #875267).
2018-05-01 - Michael Banck <mbanck@debian.org>
nwchem (6.8+47+gitdf6c956-1) unstable; urgency=medium
* New upstream release.
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: Removed,
no longer needed.
* debian/patches/17_fix_implicit_conversion_to_pointer.patch: Removed,
applied upstream.
* debian/patches/18_upstream_patches.patch: Likewise.
* debian/patches/19_disable_march_native.patch: Removed, no longer needed.
* debian/watch: Updated.
* debian/rules: Enable scalapack.
* debian/rules (BLAS_LIB, LAPACK_LIB): Set to actual linker flags.
* debian/control (Build-Depends): Removed texlive-latex-base.
* debian/nwchem.doc-base: Removed file.
* debian/nwchem-data.install: No longer install the PDF manual.
* debian/rules (override_dh_auto_build-indep): Target removed.

See Also

Package Description
nwipe_0.25-1_amd64.deb Utility to securely erase disks
nwrite_1.9.2-20.1build1_amd64.deb Enhanced replacement for the write command
nx-x11-common_3.5.99.19-1_all.deb nx-X11 (common files)
nx-x11proto-composite-dev_3.5.99.19-1_amd64.deb nx-X11 Composite extension wire protocol
nx-x11proto-core-dev_3.5.99.19-1_amd64.deb nx-X11 core wire protocol and auxiliary headers
nx-x11proto-damage-dev_3.5.99.19-1_amd64.deb nx-X11 Damage extension wire protocol
nx-x11proto-randr-dev_3.5.99.19-1_amd64.deb nx-X11 RandR extension wire protocol
nx-x11proto-render-dev_3.5.99.19-1_amd64.deb nx-X11 Render extension wire protocol
nx-x11proto-scrnsaver-dev_3.5.99.19-1_amd64.deb nx-X11 Screen Saver extension wire protocol
nx-x11proto-xext-dev_3.5.99.19-1_amd64.deb nx-X11 miscellaneous extension wire protocol
nx-x11proto-xfixes-dev_3.5.99.19-1_amd64.deb nx-X11 'xfixes' extension wire protocol
nx-x11proto-xinerama-dev_3.5.99.19-1_amd64.deb nx-X11 Xinerama extension wire protocol
nxagent_3.5.99.19-1_amd64.deb Nested Xserver (aka NX Agent) supporting the NX compression protocol
nxproxy_3.5.99.19-1_amd64.deb NX proxy
nxt-firmware_1.29-20120908+dfsg-7_all.deb Improved firmware for LEGO Mindstorms NXT bricks
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