bagel 1.1.0-1 source package in Ubuntu

Changelog

bagel (1.1.0-1) unstable; urgency=medium

  * New upstream release.
  * debian/watch: New file.

 -- Michael Banck <email address hidden>  Sat, 10 Feb 2018 15:44:13 +0100

Upload details

Uploaded by:
Debichem Team on 2018-02-10
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Bionic release on 2018-02-11 universe misc

Downloads

File Size SHA-256 Checksum
bagel_1.1.0-1.dsc 2.0 KiB 39b7414c087ad073cafbd10b080d5bc911abb7ae3e3bcc79af01a4b2d4b09306
bagel_1.1.0.orig.tar.gz 39.5 MiB bc8cf0a2561028d20acffb63b8052d8fa687c013d85c93dc407f82b9fe0416f7
bagel_1.1.0-1.debian.tar.xz 5.4 KiB 6e93c263401bcdb6cf3e246ec3056c7e118edf1069733772e9419f214237d8ae

Available diffs

No changes file available.

Binary packages built by this source

bagel: Computational Chemistry Package

 BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
 computational chemistry package aimed at large-scale parallel
 computations. It specializes on highgly accurate methods and includes
 density-fitting and relativistic effects for most of the methods it
 implements.
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density-Functional Theory (DFT)
  * Second-order Moeller-Plesset perturbation theory (MP2)
  * Complete active space SCF (CASSCF)
  * Complete active space second order perturbation theory (CASPT2)
  * Extended multistate CASPT2 (XMS-CASPT2)
 .
 Additionally, it can compute energies for the following methods:
  * Configuration-interaction singles (CIS)
  * Full configuration-interaction (FCI)
  * Multi-state internally contracted multireference configuration-interaction
    (ic-MRCI)
  * N-electron valence-state second order perturbation theory (NEVPT2)
  * Active-space decomposition (ASD) for dimers and for multiple sites via
    density matrix renormalization group (ASD-DMRG)
 .
 BAGEL is able to optimize stationary geometries and conical intersections and
 to compute vibrational frequencies.
 .
 BAGEL does not include a disk interface, so computations need to fit in
 memory.

bagel-dbgsym: debug symbols for bagel