https://bugzilla.redhat.com/show_bug.cgi?id=837816 Bug ID: 837816 QA Contact: extras-qa@xxxxxxxxxxxxxxxxx Severity: medium Version: rawhide Priority: medium CC: notting@xxxxxxxxxx, package-review@xxxxxxxxxxxxxxxxxxxxxxx Assignee: nobody@xxxxxxxxxxxxxxxxx Summary: Review Request: ergo - A program for large-scale self-consistent field calculations Regression: --- Story Points: --- Classification: Fedora OS: Linux Reporter: jussi.lehtola@xxxxxx Type: --- Documentation: --- Hardware: All Mount Type: --- Status: NEW Component: Package Review Product: Fedora Spec URL: http://theory.physics.helsinki.fi/~jzlehtol/rpms/ergo.spec SRPM URL: http://theory.physics.helsinki.fi/~jzlehtol/rpms/ergo-3.2-1.fc17.src.rpm Fedora Account System Username: jussilehtola Description: Ergo is a quantum chemistry program for large-scale self-consistent field calculations. Key features of the Ergo program: * Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. * Uses Gaussian basis sets. * Both core and valence electrons are included in the calculations. * Both restricted and unrestricted models are implemented for energy calculations. * Implements a broad range of both pure and hybrid Kohn-Sham density functionals. * Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. * Linear scaling is achieved not only in terms of CPU usage but also memory utilization. * The time consuming parts of the code are currently parallelized using the shared-memory paradigm. Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation. rpmlint output: ergo.src: W: spelling-error %description -l en_US functionals -> functional, functional s, functionary ergo.src: W: spelling-error %description -l en_US multipole -> multiple ergo.src: W: spelling-error %description -l en_US parallelized -> paralleled, palatalized, pluralized ergo.src: W: spelling-error %description -l en_US polarizabilities -> polarities ergo.x86_64: W: spelling-error %description -l en_US functionals -> functional, functional s, functionary ergo.x86_64: W: spelling-error %description -l en_US multipole -> multiple ergo.x86_64: W: spelling-error %description -l en_US parallelized -> paralleled, palatalized, pluralized ergo.x86_64: W: spelling-error %description -l en_US polarizabilities -> polarities ergo.x86_64: W: no-manual-page-for-binary bin2m ergo.x86_64: W: no-manual-page-for-binary ergo 4 packages and 0 specfiles checked; 0 errors, 10 warnings. These can all be ignored. -- You are receiving this mail because: You are on the CC list for the bug. _______________________________________________ package-review mailing list package-review@xxxxxxxxxxxxxxxxxxxxxxx https://admin.fedoraproject.org/mailman/listinfo/package-review