Name: | nwchem |
---|---|
Version: | 7.0.2 |
Release: | 4.el8 |
Architecture: | x86_64 |
Group: | Unspecified |
Size: | 0 |
License: | ECL 2.0 |
RPM: | nwchem-7.0.2-4.el8.x86_64.rpm |
Source RPM: | nwchem-7.0.2-4.el8.src.rpm |
Build Date: | Sat Dec 12 2020 |
Build Host: | jenkins-172-17-0-2-ace08378-a9e1-4193-a664-38c2fa8a2fd2.blddevtest1iad.osdevelopmeniad.oraclevcn.com |
Vendor: | Oracle America |
URL: | https://nwchemgit.github.io/ |
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. |
- Patch for Python 3.10 - Compile with USE_NOIO=TRUE https://github.com/nwchemgit/nwchem/issues/272
- Replace OMP_NUM_THREADS=1 with FLEXIBLAS=openblas-serial to restore https://src.fedoraproject.org/rpms/flexiblas/c/4286c061697330a8d30d2cd3a1d20f018da81258 - Replace mentions of the old website with nwchemgit.github.io
- Set OMP_NUM_THREADS=1 https://github.com/edoapra/fedpkg/issues/10#issuecomment-699276160 - Fix hostname br for el6
- new 7.0.2 release
- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
- Rebuilt for Python 3.9
- Fix string quoting for rpm >= 4.16
- nproc=1 for mpich/ppc64le
- fix to get rid of HYDRA_DEBUG on mpich - drop rhel6 support