qmd-progress: PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver
Contents
Overview of package
Package: | qmd-progress |
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Description: | PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver |
For more information: | https://lanl.github.io/qmd-progress/ |
Categories: | |
License: | OpenSource (LANL License) |
General usage information
The Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver (PROGRESS) is a library is focused on the development of general solvers that are commonly used in quantum chemistry packages.
The following environmental variables have been defined:
- \$QMD_PROGRESS_ROOT has been set to the root of the qmd-progress installation
- \$QMD_PROGRESS_LIBDIR points to the directory containing the libraries
- \$QMD_PROGRESS_INCDIR points to the directory containing the header files
You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):
- -I\$QMD_PROGRESS_INCDIR
- -L\$QMD_PROGRESS_LIBDIR -Wl,-rpath,\$QMD_PROGRESS_LIBDIR
Available versions of the package qmd-progress, by cluster
This section lists the available versions of the package qmd-progresson the different clusters.
Available versions of qmd-progress on the Deepthought2 cluster (RHEL8)
Version | Module tags | CPU optimized for | GPU ready? |
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1.1.0 | qmd-progress/1.1.0 | ivybridge | Y |