Added a test for the ibrav -12

tests/TestIbrav/Ibrav-12/struct.scf

@@ -0,0 +1,38 @@
+CELL_PARAMETERS angstrom
+7.4160398304829158  0.0000000000000000  0.0000000000000000
+0.0000000000000000  7.5819329334709025  0.0000000000000000
+-0.0019677656836283  0.0000000000000000  7.7562696897987982
+
+ATOMIC_POSITIONS angstrom
+W    1.8820621238343107  0.1935846423929264  2.1638489969018742
+W    5.5320101725260367  7.3883483383344020  5.5924203875431484
+W    1.8249740247166648  3.9845511327565908  1.7142856953206373
+W    5.5890982716436826  3.5973818479707376  6.0419836891243861
+W    1.8238979766192049  0.1938176350826447  6.0415708226134308
+W    5.5901743189995381  7.3881153456446835  1.7146985618315920
+W    1.8811706387200713  3.9847841254463092  5.5928332533124996
+W    5.5329016576402763  3.5971488552810196  2.1634361303909193
+O    7.4152756185333502  0.2165263581284688  1.8394157277457561
+O    -0.0012033229146061  7.3654066225988597  5.9168536559576630
+O    3.7078003581064651  4.0074928492337367  2.0387189644767556
+O    3.7062719375122786  3.5744401322351953  5.7175504199682674
+O    -0.0001812539462485  3.5748993697599918  1.8397799620923252
+O    7.4142535495649922  4.0070336109673361  5.9164894216110939
+O    3.7072174017556203  7.3658658601236553  2.0383547301301865
+O    3.7068548946047271  0.2160671206036725  5.7179146543148365
+O    2.0717682063193141  1.9646598922822363  1.9761530171803958
+O    5.3423040892994296  5.6172730891866953  5.7801163665230240
+O    1.6352679414900575  5.7556263826459002  1.9019816750421157
+O    5.7788043541286864  1.8263065988230318  5.8542877094029073
+O    1.9523598273486984  0.0859393907569536  0.0445098170003053
+O    5.4617124682700453  7.4959935899703742  7.7117595667031145
+O    1.7546763204606737  3.8769058811206176  3.8336248744806025
+O    5.6593959751580698  3.7050270996067107  3.9226445092228168
+O    1.9501244534761248  3.8691312156961413  7.7118024588526728
+O    5.4639478428842230  3.7128017657727916  0.0444669248507473
+O    1.7549441618631516  0.0781647253324766  3.9226016170732585
+O    5.6591281337555923  7.5037682561364560  3.8336677666301608
+O    1.6338049333335771  1.9642337117549773  5.8465487366365227
+O    5.7802673630267707  5.6176992697139552  1.9097206478085005
+O    2.0712636820056991  5.7552002021186413  5.7878553392894085
+O    5.3428086136130446  1.8267327793502912  1.9684140444140110

tests/TestIbrav/Ibrav-12/test_ibrav-12.py

@@ -0,0 +1,34 @@
+# -*- coding: utf-8 -*-
+
+""" 
+This is an harmonic dynamical matrix for H3S.
+It has an ibrav= 3 to setup the bcc kind of crystal structure.
+Here we test the loading of such a structure within the dynamical matrix
+"""
+
+import cellconstructor as CC
+import cellconstructor.Phonons
+
+from ase.visualize import view
+
+import sys, os
+import numpy as np
+import pytest
+
+def test_ibrav_minus_12():
+    total_path = os.path.dirname(os.path.abspath(__file__))
+    os.chdir(total_path)
+
+    # Load the dynamical matrix
+    dyn = CC.Phonons.Phonons("dynamical-matrix-1.txt", full_name=True)
+
+    # If the structure is loaded without errors, we are done   
+    struct = CC.Structure.Structure()
+    struct.read_scf("struct.scf")
+
+    # Compare the structure of the dynamical matrix with the one of the structure
+    assert np.max(np.abs(struct.coords- dyn.structure.coords)) < 1e-7
+
+
+if __name__ == "__main__":
+    test_ibrav_minus_12()