added script to run gaussian ZINDO on LT

scripts/gaussian_zindo.py

@@ -0,0 +1,70 @@
+from ase.io import read
+import os
+import numpy as np
+from tqdm import tqdm
+import time
+
+
+def write_gaussian_input(frame, filename='tmp.com'):
+    with open(filename, 'w') as handle:
+        handle.write('%nosave\n')
+        handle.write('#p ZINDO nosymm\n')
+        handle.write('\n')
+        handle.write('Excited state calculation with ZINDO\n')
+        handle.write('\n')
+        handle.write('0 1\n')
+        for atom in frame:
+            num, (x, y, z) = atom.number, atom.position
+            handle.write('%-10d %10.6f %10.6f %10.6f\n' % (num, x, y, z))
+        handle.write('\n')
+
+
+def crash_if_failed(errcode):
+    if errcode != 0:
+        raise RuntimeError('Something is wrong with Gaussian')
+
+
+def check_normal_termination(logfile):
+    res = os.popen('grep "Normal termination" tmp.log').read()
+    errcode = 1 if len(res) == 0 else 0
+    crash_if_failed(errcode)
+
+
+def get_excitation_energies(logfile):
+    num_excens = 3
+    res = os.popen("grep 'Excited State' tmp.log | awk '{print $5}'").read().split('\n')[:num_excens]
+    res = [float(r) for r in res]
+    return res
+
+
+
+if __name__ == '__main__':
+
+    atoms = read('atoms.xyz', ':')
+
+    excens = []
+
+    with open('logbook', 'w') as handle:
+        pass
+
+    for i, frame in tqdm(enumerate(atoms), desc='ZINDO calc. with Gaussian'):
+        write_gaussian_input(frame)
+
+        start = time.perf_counter()
+        errcode = os.system('g16 tmp.com')
+        elapsed = time.perf_counter() - start
+
+        crash_if_failed(errcode)
+
+        check_normal_termination('tmp.log')
+
+        exc = get_excitation_energies('tmp.log')
+
+        excens.append(exc)
+
+        with open('logbook', 'a') as handle:
+            handle.write('Done frame %d / %d in %.2f s\n' % (i+1, len(atoms), elapsed))
+
+    excens = np.array(excens)
+
+    np.save('zindo_excens.npy', excens)