Made tests uninstallable (#189)

* fix #182 * Made tests not installable * Fixed relative imports in tests
Becksteinlab · Sep 15, 2020 · a4492a1 · a4492a1
1 parent 1737771
commit a4492a1
Show file tree

Hide file tree

Showing 5 changed files with 21 additions and 29 deletions.
diff --git a/.travis.yml b/.travis.yml
@@ -32,7 +32,7 @@ env:
     - GROMACS_VERSION=4.6.5   PYTHON_VERSION=3.6
     - GROMACS_VERSION=2018.6  PYTHON_VERSION=3.6
     - GROMACS_VERSION=2019.1  PYTHON_VERSION=3.6
-    - GROMACS_VERSION=2019.1  PYTHON_VERSION=3.7    
+    - GROMACS_VERSION=2019.1  PYTHON_VERSION=3.7
     # Test "append_suffix" implementation
     - GROMACS_VERSION=2018.6  PYTHON_VERSION=3.6
       SETUP_CMD="${SETUP_CMD} --link-gmx-mpi --no-append-suffix"
@@ -44,7 +44,7 @@ matrix:
   include:
     # see Gromacs packages on bioconda https://anaconda.org/bioconda/gromacs/files
     - os: osx
-      env: GROMACS_VERSION=4.6.5 PYTHON_VERSION=3.6    
+      env: GROMACS_VERSION=4.6.5 PYTHON_VERSION=3.6
     - os: osx
       env: GROMACS_VERSION=2019.1 PYTHON_VERSION=2.7 NUMPY_VERSION=1.16
     - os: osx

diff --git a/setup.py b/setup.py
@@ -35,31 +35,24 @@
                    'Topic :: Scientific/Engineering :: Chemistry',
                    'Topic :: Software Development :: Libraries :: Python Modules',
                    ],
-      packages=find_packages(exclude=['tests','scripts','extras','doc/examples']),
-      scripts = [
-                 'scripts/gw-join_parts.py',
-                 'scripts/gw-merge_topologies.py',
-                 'scripts/gw-forcefield.py',
-                 'scripts/gw-partial_tempering.py',
-                 ],
+      packages=find_packages(
+          exclude=['scripts', 'tests', 'tests.*', 'extras', 'doc/examples']),
+      scripts=[
+          'scripts/gw-join_parts.py',
+          'scripts/gw-merge_topologies.py',
+          'scripts/gw-forcefield.py',
+          'scripts/gw-partial_tempering.py',
+      ],
       package_data={'gromacs': ['templates/*.sge', 'templates/*.pbs',  # template files
                                 'templates/*.ll', 'templates/*.sh',
-                                'templates/*.mdp', 'templates/*.cfg',
-                                'tests/data/fileformats/top/*.mdp',    # test data
-                                'tests/data/fileformats/top/*.bz2',
-                                'tests/data/fileformats/top/*/*.top',
-                                'tests/data/fileformats/top/*/*.gro',
-                                'tests/data/*.log',
-                                'tests/data/*.ndx',
+                                'templates/*.mdp', 'templates/*.cfg'
                                 ],
                     },
-      install_requires = ['numpy>=1.0',
-                          'six',          # towards py 3 compatibility
-                          'numkit',       # numerical helpers
-                          'matplotlib',
-                          ],
-      tests_require = ['pytest', 'numpy>=1.0', 'pandas>=0.17'],
-      zip_safe = True,
-)
-
-
+      install_requires=['numpy>=1.0',
+                        'six',          # towards py 3 compatibility
+                        'numkit',       # numerical helpers
+                        'matplotlib',
+                        ],
+      tests_require=['pytest', 'numpy>=1.0', 'pandas>=0.17'],
+      zip_safe=True,
+      )
diff --git a/tests/fileformats/__init__.py b/tests/fileformats/__init__.py
@@ -2,4 +2,3 @@
 # Copyright (c) 2009 Oliver Beckstein <[email protected]>
 # Released under the GNU Public License 3 (or higher, your choice)
 # See the file COPYING for details.
-
diff --git a/tests/fileformats/top/__init__.py b/tests/fileformats/top/__init__.py
@@ -2,4 +2,3 @@
 # Copyright (c) 2009 Oliver Beckstein <[email protected]>
 # Released under the GNU Public License 3 (or higher, your choice)
 # See the file COPYING for details.
-
diff --git a/tests/test_cbook.py b/tests/test_cbook.py
@@ -12,12 +12,13 @@
 
 from .datafiles import datafile
 
+
 def test_grompp_qtot(tmpdir):
     pdb = datafile("1ake_A.pdb")
     top = tmpdir.mkdir("top")
     with top.as_cwd():
         f = gromacs.setup.topology(struct=pdb, ff="oplsaa", water="tip4p")
-        with open('none.mdp','w') as mdp:
+        with open('none.mdp', 'w') as mdp:
             mdp.write('; empty mdp file\nrcoulomb = 1\nrvdw = 1\nrlist = 1\n')
         qtot = cbook.grompp_qtot(f="none.mdp", c=f['struct'], p=f['top'],
                                  stdout=False, maxwarn=10)