Table.save(with_labels=False) to properly store ANG

python/damask/_table.py

@@ -569,7 +569,8 @@ class Table:
 
 
     def save(self,
-             fname: FileHandle):
+             fname: FileHandle,
+             with_labels: bool = True):
         """
         Save as plain text file.
 
@@ -577,9 +578,12 @@ class Table:
         ----------
         fname : file, str, or pathlib.Path
             Filename or file for writing.
+        with_labels : bool, optional
+            Write column labels. Defaults to True.
 
         """
         labels = []
+        if with_labels:
             for l in list(dict.fromkeys(self.data.columns)):
                 if self.shapes[l] == (1,):
                     labels.append(f'{l}')
@@ -592,5 +596,5 @@ class Table:
 
         f = open(Path(fname).expanduser(),'w',newline='\n') if isinstance(fname, (str, Path)) else fname
 
-        f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+'\n')
+        f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+('\n' if labels else ''))
         self.data.to_csv(f,sep=' ',na_rep='nan',index=False,header=False)

python/tests/test_Table.py

@@ -105,6 +105,12 @@ class TestTable:
         assert new.data.shape == (4,10) and \
                new.labels == ['eu', 'pos', 'IQ', 'CI', 'ID', 'intensity', 'fit']
 
+    def test_save_ang(self,ref_path,tmp_path):
+        orig = Table.load_ang(ref_path/'simple.ang')
+        orig.save(tmp_path/'simple.ang',with_labels=False)
+        saved = Table.load_ang(tmp_path/'simple.ang')
+        assert saved == orig
+
     @pytest.mark.parametrize('fname',['datatype-mix.txt','whitespace-mix.txt'])
     def test_read_strange(self,ref_path,fname):
         with open(ref_path/fname) as f: