Fixup 3c75b98

Author: briling

tests/data/H2O_dist.ccpvdz.ccpvdzjkfit.molden

@@ -1,5 +1,5 @@
 [Molden Format]
-made by pyscf v[redacted]
+made by pyscf v[2.11.0]
 [Atoms] (AU)
 O   1   8     0.00000000000000     0.00000000000000     0.00000000000000
 H   2   1     1.86346082115973     0.00000000000000     0.00000000000000

tests/test_molden.py

@@ -1,9 +1,7 @@
 #!/usr/bin/env python3
 
 import os
-from subprocess import run
 import tempfile
-import filecmp
 import numpy as np
 from qstack import compound
 from qstack.fields.density2file import coeffs_to_molden
@@ -15,9 +13,13 @@ def test_molden():
     c = np.load(path+'/data/H2O_dist.ccpvdz.ccpvdzjkfit.npy')
     tmpfile = tempfile.mktemp() + '.molden'
     coeffs_to_molden(auxmol, c, tmpfile)
-    # making sure the test works on other versions of pyscf
-    run(['sed', '-i', r's/made by pyscf v\[.*\]$/made by pyscf v[redacted]/', tmpfile]) # noqa: S603, S607
-    assert(filecmp.cmp(path+'/data/H2O_dist.ccpvdz.ccpvdzjkfit.molden', tmpfile))
+    with open(tmpfile) as f:
+        output = f.readlines()
+        output = ''.join(output[0:1]+output[2:])
+    with open(path+'/data/H2O_dist.ccpvdz.ccpvdzjkfit.molden') as f:
+        output0 = f.readlines()
+        output0 = ''.join(output0[0:1]+output0[2:])
+    assert np.all(output==output0)
 
 
 if __name__ == '__main__':