Mercurial > repos > muon-spectroscopy-computational-project > pm_symmetry

diff test-data/test_out.txt @ 0:39d7644724dc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_symmetry commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:38 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_out.txt	Thu Aug 25 16:19:38 2022 +0000
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+Wyckoff points symmetry report for Si\.(cell|cif|xyz|extxyz)
+Space Group International Symbol: Fd-3m
+Space Group Hall Number: 525
+Absolute\t\tFractional\t\tHessian constraints\tOccupied
+((\[(-?\d+\.\d+ ?){3}\]\t){2}(none|isotropic)\t\t\tX?\n){48}
\ No newline at end of file