bagel 0.0~git20170109-1 source package in Ubuntu

Changelog

bagel (0.0~git20170109-1) unstable; urgency=medium

  * New upstream development snapshot.  New features include:
    + Periodic HF via the Fast Multipole Method (FMM)
    + Non-Adiabatic Coupling Matrix Elements (NACMEs) for CASSCF and CASPT2.
  * debian/patches/fix_linking_error.patch: Adjusted.
  * debian/patches/skip_failing_testcases.patch: Refreshed.
  * debian/patches/add_missing_file.patch: Removed, no longer needed.
  * debian/patches/disable_large_integral_file.patch: Removed.
  * debian/patches/skip_mrci.patch: Likewise.
  * debian/rules (CXXFLAGS): Add -DZDOT_RETURN.

 -- Michael Banck <email address hidden>  Tue, 17 Jan 2017 20:20:33 +0100

Upload details

Uploaded by:
Debichem Team on 2017-01-18
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Zesty release on 2017-01-18 universe misc

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File Size SHA-256 Checksum
bagel_0.0~git20170109-1.dsc 2.1 KiB 78c394d7d86dc25e8b6a01c15519ac117dfc386a5d164af20f539e1f26923ad5
bagel_0.0~git20170109.orig.tar.gz 31.0 MiB f1ff851acb03d15383f59962c19c878a5641c131df223ccea313eeb3382468b3
bagel_0.0~git20170109-1.debian.tar.xz 5.9 KiB 0dc28d3e8fb88a4f1fec0ddef9dee6607728ffbe0cba7e0372106567d7694991

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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
 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:
  * 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 does not include a disk interface, so computations need to fit in
 memory.

bagel-data: Computational Chemistry Package (data files)

 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.
 .
 This package contains the basis sets.

bagel-dbgsym: debug symbols for package bagel

 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:
  * 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 does not include a disk interface, so computations need to fit in
 memory.