Ticket #8801 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Partial Density of States

Reported by: Samuel Jackson Owned by: Samuel Jackson
Priority: major Milestone: Release 3.2
Component: Indirect Inelastic Keywords:
Cc: Blocked By:
Blocking: Tester: Alex Buts

Description

Sanghamitra would like to expand on the work in ticket #8587 to add the ability to calculate partial DOS from .phonon files. The first step is to meet and discuss the details of this with her.

Change History

comment:1 Changed 7 years ago by Nick Draper

  • Status changed from new to assigned

Bulk move of tickets out of triage (new) to assigned at the introduction of the triage state

comment:2 Changed 7 years ago by Samuel Jackson

  • Status changed from assigned to inprogress

Refs #8801 Add support for partial DOS.

Changeset: a9e2145ab366f2201650b103790040abbda89d99

comment:3 Changed 7 years ago by Samuel Jackson

Refs #8801 Add an option to output summed contributions.

Changeset: 25337e521f54436998df2019c22b11f2704fbcb1

comment:4 Changed 7 years ago by Samuel Jackson

Refs #8801 Add system tests for partial DOS.

Changeset: e459a40a5ce40efbf2605c78a0d9fa435337c292

comment:5 Changed 6 years ago by Samuel Jackson

  • Status changed from inprogress to verify
  • Resolution set to fixed

To Tester:

This ticket adds functionality to DensityOfStates to load partial DOS data from file. The additional (optional) ions parameter takes a list of elements and loads them from file (if they're present) and output them as a group workspace with one workspace for the contributions of each ion.

The new summed contributions option will (unsurprisingly) produce a single workspace with the sum of each of the individual contributions.

Check that both of these options work as you'd expect. There are a couple of system tests in DOSTest.py that you can use as a reference for running the program and example output.

comment:6 Changed 6 years ago by Alex Buts

  • Status changed from verify to verifying
  • Tester set to Alex Buts

comment:7 Changed 6 years ago by Alex Buts

  • Status changed from verifying to closed

Merge remote-tracking branch 'origin/feature/8801_partial_density_of_states'

Full changeset: ​6f9370a646cf8576721307fab01c3e8d7b0def5c

comment:8 Changed 6 years ago by Alex Buts

Merge remote-tracking branch 'origin/feature/8801_partial_density_of_states'

Full changeset: ​87685be037f093cba4196c9529a7b17c514adf36

comment:9 Changed 6 years ago by Alex Buts

I hope IS is happy with the results of the system tests. Otherwise, all works but how good it is not up to me to decide

comment:10 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​9645

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