Merge pull request #11 from davidwaroquiers/release_1_0_1

Release version 1.1.0

.gitignore

@@ -129,3 +129,6 @@ dmypy.json
 
 # JetBrain's Pycharm
 .idea/
+
+# Dry-run comparison files
+dryrun_itest.json

CHANGELOG

@@ -0,0 +1,28 @@
+# The turbomoleio package, a python interface to Turbomole
+# for preparing inputs, parsing outputs and other related tools.
+# Copyright (C) 2018-2021 BASF SE, Matgenix SRL.
+#
+# This file is part of turbomoleio.
+#
+# Turbomoleio is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# Turbomoleio is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with turbomoleio (see ~turbomoleio/COPYING). If not,
+# see <https://www.gnu.org/licenses/>.
+
++--------------------------+
+| CHANGELOG OF TURBOMOLEIO |
++--------------------------+
+
+Please refer to the official website : https://matgenix.github.io/turbomoleio/changelog.html,
+or the file ~turbomoleio/docs_rst/changelog.rst.
+
+Please report issues or comments in https://github.com/Matgenix/turbomoleio/issues.

conftest.py

@@ -9,6 +9,8 @@
 TESTDIR = os.path.join(os.path.split(__file__)[0],
                        'turbomoleio',
                        'testfiles')
+DRYRUN_FPATH = os.path.join(os.path.split(__file__)[0],
+                            'dryrun_itest.json')
 
 
 @pytest.fixture(autouse=True, scope='session')
@@ -54,8 +56,20 @@ def pytest_configure(config):
     from turbomoleio.testfiles.utils import ItestConfig
     ItestConfig.define_timeout = config.getoption("--define-timeout")
     ItestConfig.generate_ref = config.getoption("--generate-itest-ref")
+    ItestConfig.dryrun = config.getoption("--dryrun-itest")
+    dryrun_fpath = config.getoption("--dryrun-fpath")
+    ItestConfig.dryrun_fpath = os.path.join(
+        os.path.split(__file__)[0],
+        dryrun_fpath
+    )
+    ItestConfig.dryrun_use_ref_control = config.getoption("--dryrun-use-reference-control")
     ItestConfig.tol = config.getoption("--itest-tol")
     ItestConfig.delete_tmp_dir = not config.getoption("--keep-tmpdir")
+    # When running in dry mode, only the integration tests should be run and
+    # there should not be any failures.
+    if ItestConfig.dryrun:
+        config.option.markexpr = 'integration'
+        config.option.maxfail = 1
 
 
 def pytest_addoption(parser):
@@ -70,6 +84,17 @@ def pytest_addoption(parser):
                      help="The output control file generated during the integration tests will be copied to the "
                           "reference folder. N.B. this will overwrite previously existing files.")
 
+    parser.addoption("--dryrun-itest", action="store_true", default=False,
+                     help="The files generated during the integration tests will be compared against "
+                          "reference files. A list of all differences will be provided in a file.")
+
+    parser.addoption("--dryrun-use-reference-control", action="store_true", default=False,
+                     help="Use the reference control file for integration tests instead of the one generated using "
+                          "define. The control file is still generated and compared.")
+
+    parser.addoption("--dryrun-fpath", default=DRYRUN_FPATH, type=str,
+                     help="Filepath for the results of the differences of the dryrun.")
+
     parser.addoption("--itest-tol", default=1e-4, type=float,
                      help="The absolute tolerance used in the integration test to match floating point"
                           "numbers when comparing to reference files.")