[cclib-devel] Fwd: [cclib/cclib] Added suport for Gaussian BOMD trajectories (1 trajectory per file) (#283)

[Karol L. <kar...@gm...>]

Seems like a new "time" attribute is coming. Any thoughts about this?

---------- Forwarded message ----------
From: Ramon Crehuet <not...@gi...>
Date: Tue, Jun 21, 2016 at 12:05 PM
Subject: [cclib/cclib] Added suport for Gaussian BOMD trajectories (1
trajectory per file) (#283)
To: cclib/cclib <cc...@no...>


This also adds the attribute time to the parsed data.
Only energies, times and geometries are parsed, not orbitals.
The main cclib version failed because the integration step sometimes
rejects a step and re-calculates, but cclib parsed all of them, creating
too many geometries and energies (that did not agree with the number of
steps).
Currently it onyl works with files containing a single trajectory. Only
tested with DFT runs.
------------------------------
You can view, comment on, or merge this pull request online at:

  https://github.com/cclib/cclib/pull/283
Commit Summary

   - Added suport for Gaussian BOMD trajectories (1 trajectory per file)

File Changes

   - *M* src/cclib/parser/gaussianparser.py
   <https://github.com/cclib/cclib/pull/283/files#diff-0> (80)

Patch Links:

   - https://github.com/cclib/cclib/pull/283.patch
   - https://github.com/cclib/cclib/pull/283.diff

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