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Pre-release

@ohlincha ohlincha released this Jul 21, 2017 · 13 commits to develop since this release

Changelog:

  • As G09 and G16 now have their own settings, (almost) all changes to the G03 codereg files have been rolled back
Assets 6

@ohlincha ohlincha released this Jul 21, 2017 · 69 commits to develop since this release

Changelog:

  • G09 and G16 have been added as selectable codes. Note that the default settings in G09/G16 are now different from those for G03.
Assets 6
Pre-release

@ohlincha ohlincha released this Jul 20, 2017 · 17 commits to develop since this release

Changelog:

  • Can now compile on debian 9 (GCC 6.4)
  • Fixed issue with basis set quick select menu

THIS RELEASE HAS NOT BEEN TESTED

Assets 2

@ohlincha ohlincha released this Jul 20, 2017 · 69 commits to develop since this release

Changelog:

  • Can now be compiled on debian 9 (GCC 6.4)

THIS RELEASE HAS NOT BEEN TESTED

Assets 6

@ohlincha ohlincha released this Jul 20, 2017 · 76 commits to develop since this release

Changes:

  • can now be compiled on debian 9 (GCC 6.4)
Assets 6
Pre-release

@ohlincha ohlincha released this Jun 29, 2017 · 22 commits to master since this release

Fixes a few bugs related to parsing gaussian 09 output, namely:

  • no display of orbital occupancy when nosymm is used
  • job shows up as failed when symm is used
  • all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g09, and not g03.

Note that debian_install_ecce.v7.3.2-beta.csh is built for debian 8

Assets 5

@ohlincha ohlincha released this Jun 29, 2017 · 18 commits to master since this release

Fixes a few bugs related to parsing gaussian 09 output, namely:

  • no display of orbital occupancy when nosymm is used
  • job shows up as failed when symm is used
  • all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g03.

Note that debian_install_ecce.v7.2.1.csh is built for debian 8

Assets 5

@ohlincha ohlincha released this Jun 29, 2017 · 16 commits to master since this release

Fixes a few bugs related to parsing gaussian 09 output, namely:

  • no display of orbital occupancy when nosymm is used
  • job shows up as failed when symm is used
  • all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g03.

Note that debian_install_ecce.v7.0.4.csh is built for debian 8

Assets 5
Pre-release
Pre-release

@ohlincha ohlincha released this Jun 20, 2017 · 45 commits to develop since this release

G09 support added -- does not mean that G09 /features/ have been added.

Will not add binary builds for patch-level releases.

Assets 2

@ohlincha ohlincha released this Jun 17, 2017 · 79 commits to develop since this release

This is the PNNL base + minor code changes to allow the code to compile on Centos 7, Ubuntu 16.04.2 LTS and Debian 8.8. It also contains a fix for the Ubuntu Font issues

Assets 2
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