[ol7_developer_EPEL] nwchem-openmpi-7.0.0-6.el7.x86_64

NWChem aims to provide its users with computational chemistry tools that 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.

Please cite the following reference when
publishing results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,
H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,
"NWChem: a comprehensive and scalable open-source solution for
large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

This package contains the openmpi version.

Changelog (Show File list) (Show related packages)

• Sun Mar 22 2020 Edoardo Aprà <edoardo.apra@gmail.com> - 7.0.0-6

  - fix to get rid of HYDRA_DEBUG on mpich
  - drop rhel6 support

• Wed Mar 18 2020 Edoardo Aprà <edoardo.apra@gmail.com> - 7.0.0-5

  - switch to ga 5.7-2.3
  - enabled arm, aarch64 and ppc64le architectures
  - removed libibverbs-devel, ncurses-devel, zlib-devel and readline-devel
  - perl-File-Basename rpm needed on fedora 33
  - 32bit build needed for arm
  - added patch to fix solvation failures on ppc64le

• Fri Mar 06 2020 Edoardo Aprà <edoardo.apra@gmail.com> - 7.0.0-4

  - work-around for openmpi 4.0.1 segfault
  - skip tests for rhel6 mpich
  - fix for pspw when peigs is not available and scalapack is
  - fix for mcscf when peigs is not available and scalapack is
  - Using tarball from 7.0.0 official release

• Wed Jan 29 2020 Fedora Release Engineering <releng@fedoraproject.org> - 7.0.0-3

  - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild

• Tue Jan 21 2020 Marcin Dulak <Marcin.Dulak@gmail.com> - 7.0.0-2

  - new upstream snapshot release

• Fri Oct 04 2019 Marcin Dulak <Marcin.Dulak@gmail.com> - 7.0.0-1

  - new upstream snapshot release

• Fri Aug 30 2019 Marcin Dulak <Marcin.Dulak@gmail.com> - 6.8.2-1

  - new upstream snapshot release
  - switch to python3 br on fedora >= 30 bug #1738065

• Thu Jul 25 2019 Fedora Release Engineering <releng@fedoraproject.org> - 6.8.1-11

  - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild

• Mon Jun 03 2019 Marcin Dulak <Marcin.Dulak@gmail.com> - 6.8.1-10

  - removal of tcsh br requires a patch https://github.com/nwchemgit/nwchem/issues/120

• Mon Jun 03 2019 Marcin Dulak <Marcin.Dulak@gmail.com> - 6.8.1-9

  - remove br tcsh since it's orphaned in Fedora 30