bagel 1.2.0-5 source package in Ubuntu


bagel (1.2.0-5) unstable; urgency=medium

  * debian/rules (override_dh_auto_configure): Replace free with `cat

 -- Michael Banck <email address hidden>  Thu, 29 Nov 2018 11:51:25 +0100

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Uploaded by:
Debichem Team on 2018-11-29
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

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Series Pocket Published Component Section


File Size SHA-256 Checksum
bagel_1.2.0-5.dsc 2.0 KiB 13ad7e8ca865a633988204ad67ba3b7bfdb449b3beab7c2ee4f68752ecd8ddcb
bagel_1.2.0.orig.tar.gz 39.6 MiB a7676dbd2ecae3e9edc8d16f22d3b82d72ed7b01f6aa2d3ec28f6b7f3a85b580
bagel_1.2.0-5.debian.tar.xz 7.4 KiB b314863ae7b6b00ff0c347230f84e95612f04f8c2ddeb4cfe98590b9d1a3472d

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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