Name: | nwchem |
---|---|
Version: | 6.6.27746 |
Release: | 22.el7 |
Architecture: | x86_64 |
Group: | Unspecified |
Size: | 0 |
License: | ECL 2.0 |
RPM: | nwchem-6.6.27746-22.el7.x86_64.rpm |
Source RPM: | nwchem-6.6.27746-22.el7.src.rpm |
Build Date: | Tue Dec 12 2017 |
Build Host: | x86-ol7-builder-01.us.oracle.com |
Vendor: | Oracle America |
URL: | http://www.nwchem-sw.org/ |
Summary: | Delivering High-Performance Computational Chemistry to Science |
Description: | 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) There is currently no serial version built. |
- upstream update - files-attr
- Enable CCSDTQ and CCSDTLR.
- Rebuild for openmpi 1.10.0
- hostname is in net-tools only on el6
- BuildRequires net-tools (hostname) needed
- Rebuild for RPM MPI Requires Provides Change
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
- fix linking of mpich/openmpi
- EACCSD, IPCCSD enabled - fix Fedora 23 linking of mpich/openmpi
- fix bug #1196616 - allow SRPM build on noarch