Origin choice for selected space groups

[saransh13]

Issue #559 pointed out that the density of diamond was 2x the theoretical density. It was traced back to the default choice of the origin. hexrd had origin choice 1 by default, while most CIF files available online assume origin choice 2.

The following changes have been made in this PR:

• All 24 space groups with two origin choices have been explicitly listed
• If user does not specify origin choice, then origin choice 2 is assumed by default for these 24 space groups.
• During h5 file I/O, the origin choice can be explicitly passed as an argument sgsetting. This will override the value from the file.

• Fixes #559 on the hexrd side. The GUI still needs to implement an input for the origin choice.

[pep8speaks]

Hello @saransh13! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file hexrd/material/symbols.py:

Line 99:1: E303 too many blank lines (3) Line 108:1: E303 too many blank lines (3) Line 118:1: E303 too many blank lines (3) Line 134:52: W291 trailing whitespace Line 135:53: W291 trailing whitespace Line 136:55: W291 trailing whitespace

Comment last updated at 2024-08-20 20:43:25 UTC

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 53.00000% with 47 lines in your changes missing coverage. Please review.

Project coverage is 33.50%. Comparing base (433a0d5) to head (3601b9f). Report is 11 commits behind head on master.

Files	Patch %	Lines
hexrd/material/symbols.py	21.62%	29 Missing :warning:
hexrd/material/symmetry.py	66.66%	15 Missing :warning:
hexrd/material/mksupport.py	25.00%	3 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #711 +/- ## ======================================= Coverage 33.49% 33.50% ======================================= Files 129 129 Lines 21237 21253 +16 ======================================= + Hits 7113 7120 +7 - Misses 14124 14133 +9 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.