spin/charge loader for .txt file only

with `None` type converter

Author: YAY-C

qstack/spahm/rho/utils.py

@@ -21,12 +21,18 @@
 
 
 def get_chsp(fname, n):
-    if fname:
-        chsp = np.loadtxt(fname, dtype=int, ndmin=1)
+    def chsp_converter(chsp):
+        if chsp == 'None':
+            chsp = None
+        else:
+            chsp = int(chsp)
+        return chsp
+    if os.path.isfile(fname):
+        chsp = np.loadtxt(fname, dtype=object, converters=chsp_converter, encoding=None)
         if(len(chsp)!=n):
             raise RuntimeError(f'Wrong lengh of the file {fname}')
     else:
-        chsp = np.zeros(n, dtype=int)
+        raise RuntimeError(f"{fname} can not be found")
     return chsp
 
 

tests/test_spahm_b.py

@@ -62,9 +62,11 @@ def test_ecp():
 def test_from_list():
     path = os.path.dirname(os.path.realpath(__file__))
     path2list = path+'/data/list_water.txt'
+    path2spins = path+'/data/list_water_spins.txt'
+    path2charges = path+'/data/list_water_charges.txt'
     xyzlist = utils.get_xyzlist(path2list)
-    spins = utils.get_chsp(None, len(xyzlist))
-    charges = utils.get_chsp(None, len(xyzlist))
+    spins = utils.get_chsp(path2spins, len(xyzlist))
+    charges = utils.get_chsp(path2charges, len(xyzlist))
     mols = utils.load_mols(xyzlist, charges, spins, 'minao', srcdir=path+'/data/')
     spahm_b = bond.get_repr(mols, xyzlist, 'LB', spin=spins, same_basis=True)
     Xtrue = np.load(path+'/data/list_H2O_spahm-b_minao_LB_alpha-beta.npy')