First try of unit test

.travis.yml

@@ -13,4 +13,4 @@ script:
   - source ./quantum_package.rc
   - cp ./src/Makefile.config.gfortran  ./src/Makefile.config
   - make build 
-
+  - ./tests/unit_test/unit_test.py

tests/unit_test/unit_test.py

@@ -0,0 +1,86 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+import unittest
+import subprocess
+import os
+
+qpackage_root = os.environ['QPACKAGE_ROOT']
+
+import sys
+EZFIO = "{0}/EZFIO".format(qpackage_root)
+
+sys.path = [EZFIO + "/Python"] + sys.path
+
+from ezfio import ezfio
+
+precision = 1.e-8
+
+from collections import defaultdict
+
+
+def init_folder(name, basis):
+
+    cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, name)
+    subprocess.check_call([cmd], shell=True)
+
+    cmd = "qp_create_ezfio_from_xyz -b {0} {1}.xyz".format(basis, name)
+    subprocess.check_call([cmd], shell=True)
+
+
+def run_hf(name, basis):
+
+    ref_energy = defaultdict(dict)
+
+    ref_energy["sto-3g"]["methane"] = -39.7267433402
+
+    init_folder(name, basis)
+
+    cmd = "qp_run SCF {0}.ezfio/".format(name)
+    subprocess.check_call([cmd], shell=True)
+
+    ezfio.set_file("{0}.ezfio".format(name))
+    cur_e = ezfio.get_hartree_fock_energy()
+
+    return abs(cur_e - ref_energy[basis][name]) <= precision
+
+
+def run_full_ci_10k_pt2_end(name, basis):
+
+    ref_energy_var = defaultdict(dict)
+    ref_energy_pt2 = defaultdict(dict)
+
+    ref_energy_var["sto-3g"]["methane"] = -0.398058753535695E+02
+    ref_energy_pt2["sto-3g"]["methane"] = -0.398059182483741E+02
+
+    ezfio.set_file("{0}.ezfio".format(name))
+
+    ezfio.full_ci_do_pt2_end = True
+    ezfio.full_ci_n_det_max_fci = 10000
+    ezfio.full_ci_pt2_max = 1.e-8
+
+    cmd = "qp_run full_ci {0}.ezfio/".format(name)
+    subprocess.check_call([cmd], shell=True)
+
+    cur_var = ezfio.get_full_ci_energy()
+    cur_pt2 = ezfio.get_full_ci_energy_pt2()
+
+    t = [abs(cur_var - ref_energy_var[basis][name]) <= precision,
+         abs(cur_pt2 - ref_energy_pt2[basis][name]) <= precision]
+
+    return all(t)
+
+
+def run_big_test(name, basis):
+    if run_hf(name, basis):
+        return run_full_ci_10k_pt2_end(name, basis)
+    else:
+        raise ValueError("Fail un run_hf")
+
+
+class SimplisticTest(unittest.TestCase):
+
+    def test_full_ci_10k_pt2_end(self):
+        self.assertTrue(run_big_test("methane", "sto-3g"))
+
+if __name__ == '__main__':
+    unittest.main()