bagel 1.1.1-1 source package in Ubuntu


bagel (1.1.1-1) unstable; urgency=medium

  * New upstream point release.
  * debian/patches/add_missing_includes.patch: New patch.
  * debian/rules (LIBS): Removed -lmpi (Closes: 897095).

 -- Michael Banck <email address hidden>  Sun, 06 May 2018 22:26:51 +0200

Upload details

Uploaded by:
Debichem Team on 2018-05-07
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Cosmic release on 2018-05-07 universe misc


File Size SHA-256 Checksum
bagel_1.1.1-1.dsc 2.0 KiB fc914b40c19f92970f45f99ed0ed62a44d97165607970b620b6b322fab51f58a
bagel_1.1.1.orig.tar.gz 39.5 MiB 60d46496c25d18698acf67f39ca7150d0c6daf49944a8e47cf0c10a0e31d245f
bagel_1.1.1-1.debian.tar.xz 5.6 KiB 2cfb7399fafb9ef7cade2b104daee73aed79b7c927d31111b3db4c98724994d2

Available diffs

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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
 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
  * 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

bagel-dbgsym: debug symbols for bagel