fix: fix

.travis.yml

@@ -0,0 +1,25 @@
+language: c
+os:
+  - linux
+sudo: false
+cache: pip
+
+env:
+  global:
+    - PYTHON_VERSION=3.7
+    - PIP_DEPENDENCIES="tox-conda"
+    - secure: "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"
+
+before_install:
+  - git clone --depth 1 https://github.com/circulosmeos/gdown.pl;
+  - ./gdown.pl/gdown.pl $GAUSSIANURL 'g16.tgz'>/dev/null 2>&1;
+  - tar -xzvf g16.tgz;
+  - export g16root=$(pwd)
+  - source g16/bsd/g16.profile
+
+install:
+  - git clone --depth 1 git://github.com/astropy/ci-helpers.git
+  - source ci-helpers/travis/setup_conda.sh
+
+script:
+  - tox

AIMDFragmentation/test/__init__.py

@@ -0,0 +1 @@
+"""Test."""

AIMDFragmentation/test/test.xyz

@@ -0,0 +1,14 @@
+10
+Only for test.
+C 7.512907 12.696144 1.222267
+H 7.293064 13.280151 2.138578
+H 6.574419 12.213078 0.885761
+H 7.898877 13.370358 0.431661
+H 8.280431 11.922762 1.429509
+C 7.574584 15.462496 1.102391
+H 7.385296 15.849984 2.124015
+H 7.986105 16.278961 0.474207
+H 8.302545 14.626973 1.150956
+H 6.625172 15.092911 0.663442
+O 7.183741 9.090479 0.638752
+O 6.104619 9.359606 0.936382

AIMDFragmentation/test/test_fragment.py

@@ -0,0 +1,29 @@
+import os
+import unittest
+import logging
+
+import pkg_resources
+
+from aimdfragmentation import AIMDFragmentation
+
+
+class Test_all(unittest.TestCase):
+    def test_fragment(self):
+        folder = "testfiles"
+        xyzfilename = 'test_fragment.xyz'
+        if not os.path.exists(folder):
+            os.makedirs(folder)
+        with open(os.path.join(folder, xyzfilename), 'wb') as f:
+            f.write(pkg_resources.resource_string(__name__, xyzfilename))
+        af = AIMDFragmentation(cutoff=6.0, xyzfilename=xyzfilename)
+        af.run()
+        with open(af.outputenergyfile) as f:
+            logging.info("Energy:")
+            print(f.read())
+        with open(af.outputenergyfile) as f:
+            logging.info("Force:")
+            print(f.read())
+
+
+if __name__ == '__main__':
+    unittest.main()

tox.ini

@@ -0,0 +1,20 @@
+[tox]
+envlist = py37
+
+[testenv]
+passenv = GAUSS_* CI TRAVIS TRAVIS_* CODECOV_*
+deps =
+    pytest-sugar
+    pytest-cov
+    coveralls
+    codecov>=1.4.0
+    codacy-coverage
+conda_deps=
+    openbabel
+conda_channels=
+    openbabel
+commands =
+    pytest --pyargs aimdfragmentation --cov {envsitepackagesdir}/aimdfragmentation -s
+    - coveralls
+    - codecov
+    - python-codacy-coverage -r coverage.xml