Ticket #8801 (closed: fixed)
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: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
Bulk move of tickets out of triage (new) to assigned at the introduction of the triage state