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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #206 +/- ##
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- Coverage 42.65% 42.58% -0.07%
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Files 241 241
Lines 16253 16255 +2
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- Hits 6933 6923 -10
- Misses 9320 9332 +12 ☔ View full report in Codecov by Sentry. |
Test Results 4 files 116 suites 5m 38s ⏱️ For more details on these failures and errors, see this check. Results for commit b00f26a. ♻️ This comment has been updated with latest results. |
| param.sym = param.spgr; | ||
| end | ||
| end | ||
| if ~isempty(param.sym) && isnumeric(param.sym) && param.sym == 0 |
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This fails when symmetry is given as a matrix
`spgr_type=[ 1 0 0 0
0 1 0 0
0 0 1 0]';
Can add && isscalar(param.sym) to the check:
if ~isempty(param.sym) && isnumeric(param.sym)&& isscalar(param.sym) && param.sym == 0,
but it seems like there's also an issue with the label it makes, and I didn't manage to figure out what's supposed to happen there...
For some reason specifying
'sym', 0does not turn off symmetry but instead uses'P 1'which means that rather than making every bond with the same distance equivalent it makes each bond inequivalent. This causes an error in tutorial 4 as noted by a user in #205. Instead an empty'sym', []means no symmetry and to use the bond lengths.This PR adds a check which reverts the
'sym', 0behaviour of the tutorial, but also changes the tutorial to remove any specification of symmetry (the'sym'parameter is empty by default).