bagel 1.1.1-2 source package in Ubuntu


bagel (1.1.1-2) unstable; urgency=medium

  * debian/rules (dh): Re-enable parallel builds (Closes: #851785).

 -- Michael Banck <email address hidden>  Tue, 08 May 2018 09:45:44 +0200

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Uploaded by:
Debichem Team on 2018-05-08
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

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Series Pocket Published Component Section


File Size SHA-256 Checksum
bagel_1.1.1-2.dsc 2.0 KiB d3df58d6018523240242603619d1c783eae4bac292ae3ff95ae9a4ae8f9506e7
bagel_1.1.1.orig.tar.gz 39.5 MiB 60d46496c25d18698acf67f39ca7150d0c6daf49944a8e47cf0c10a0e31d245f
bagel_1.1.1-2.debian.tar.xz 5.7 KiB fa4eacfa84227bedb87bb2c8456a1890e691715ab36c6a0a7d2863eb78c0c059

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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