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From: Karol L. <kar...@gm...> - 2016-06-21 13:33:22
|
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 <" rel="nofollow">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 — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <," rel="nofollow">https://github.com/cclib/cclib/pull/283>, or mute the thread <" rel="nofollow">https://github.com/notifications/unsubscribe/AAtZEnWbzUF2Dye4JQRy_oFQvXGyPnUmks5qN7d3gaJpZM4I6kB0> . |