Commit 9b92672d authored by Remi Perenon's avatar Remi Perenon

Fixed issue 45, adaptation of tests to new MMTK version (changed mmtk and...

Fixed issue 45, adaptation of tests to new MMTK version (changed mmtk and castep tests because of mmtk units change, and pdb because of mmtk cyx/cys debug
parent 01a498ae
Pipeline #4796 passed with stages
in 24 minutes and 31 seconds
* ADDED Neutron Dynamic Total Structure Factor analysis * ADDED Neutron Dynamic Total Structure Factor analysis
* ADDED User can now launch a script with qvector parameters instead of saved qvector definition * ADDED User can now launch a script with qvector parameters instead of saved qvector definition
* FIXED issue #45 MSD computing on non-orthorombic universe was wrong (fixed with new mmtk version) /!\ Modifies MSD and DoS, and maybe others... /!\ Units in MMTK have slightly changed
* FIXED issue #44 An error message appeared when display, close and reopen molecular viewer and animation * FIXED issue #44 An error message appeared when display, close and reopen molecular viewer and animation
* FIXED issue #43 The weights are no more normalized with absolute sum /!\ Modifies at least CCF, DCSF and SSF job behavior * FIXED issue #43 The weights are no more normalized with absolute sum /!\ Modifies at least CCF, DCSF and SSF job behavior
* FIXED issue #42 Plotter units could be inconsistent * FIXED issue #42 Plotter units could be inconsistent
......
...@@ -108,12 +108,12 @@ class PeptideTest(unittest.TestCase): ...@@ -108,12 +108,12 @@ class PeptideTest(unittest.TestCase):
vmodes = NormalModes.VibrationalModes(self.universe, vmodes = NormalModes.VibrationalModes(self.universe,
subspace=self.subspace) subspace=self.subspace)
freq = vmodes.frequencies[6:] freq = vmodes.frequencies[6:]
self.assertAlmostEqual(freq[0], 3.29430105) self.assertAlmostEqual(freq[0], 3.29430097)
self.assertAlmostEqual(freq[1], 3.5216842) self.assertAlmostEqual(freq[1], 3.5216842)
self.assertAlmostEqual(freq[2], 6.36658335) self.assertAlmostEqual(freq[2], 6.36658335)
self.assertAlmostEqual(freq[3], 6.81335036) self.assertAlmostEqual(freq[3], 6.81335036)
self.assertAlmostEqual(freq[4], 8.96368475) self.assertAlmostEqual(freq[4], 8.96368475)
self.assertAlmostEqual(freq[5], 9.80151378) self.assertAlmostEqual(freq[5], 9.80151384)
self.assertAlmostEqual(freq[6], 12.26528168) self.assertAlmostEqual(freq[6], 12.26528168)
self.assertAlmostEqual(freq[7], 12.64098176) self.assertAlmostEqual(freq[7], 12.64098176)
self.assertAlmostEqual(freq[8], 16.13558466) self.assertAlmostEqual(freq[8], 16.13558466)
......
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