Ticket #8094 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

SetSampleMaterial for one atom

Reported by: Vickie Lynch Owned by: Vickie Lynch
Priority: major Milestone: Release 3.0
Component: Framework Keywords:
Cc: Blocked By:
Blocking: Tester: Keith Brown

Description

When the chemical formula is specified and there is only one atom, no sample density parameters should be needed. This was removed from the algorithm, but should be added again so the documentation of the input parameters is correct.

Change History

comment:1 Changed 7 years ago by Vickie Lynch

  • Status changed from new to inprogress

Refs #8094 add back one atom and test so not removed again

Changeset: aa48b157332243022ad39151e908c522759bb0ab

comment:2 Changed 7 years ago by Vickie Lynch

Refs #8094 only use one atom if number of formulas not entered

Changeset: b06aa5c0d876fd1d6d7c4efab890c7e550f310c7

comment:3 Changed 7 years ago by Vickie Lynch

Refs #8094 fix builds

Changeset: 7961e8eb052cc9ded560c7fad9cbc7f3a7cea1ec

comment:4 Changed 7 years ago by Vickie Lynch

Refs #8094 fix builds

Changeset: 6607041966e7a47ca81fc16bc44e739d5ed8eae6

comment:5 Changed 7 years ago by Vickie Lynch

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

To test, load any data and try SetSampleMaterial with only "Ni" entered as a ChemmicalFormula. Sample number density and coefficients will be written in the log.

comment:6 Changed 7 years ago by Keith Brown

  • Status changed from verify to verifying
  • Tester set to Keith Brown

comment:7 Changed 7 years ago by Keith Brown

  • Status changed from verifying to reopened
  • Resolution fixed deleted

Spoken to Vickie and apparently a bug had been noticed by Pete before i accepted it for testing and she wants it reopened

comment:8 Changed 7 years ago by Vickie Lynch

  • Status changed from reopened to inprogress

Refs #8094 use number density if specified by user

Changeset: 2d120749c9c808bf8dc93a54a03267f90641bd60

comment:9 Changed 7 years ago by Vickie Lynch

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

comment:10 Changed 7 years ago by Keith Brown

  • Status changed from verify to verifying

comment:11 Changed 7 years ago by Nick Draper

  • Milestone changed from Backlog to Release 3.0

comment:12 Changed 7 years ago by Keith Brown

Now the NIST has reopened I've been able to check the figures produced with the NIST for multiple elements, and they match.

comment:13 Changed 7 years ago by Keith Brown

  • Status changed from verifying to closed

Merge remote-tracking branch 'origin/feature/8094_one_atom_SetSampleMaterial'

Full changeset: ​d0761cfd2e3344aba1e21a8515fc1e419f172123

comment:14 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​8939

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