Merge 06daa92 into d6b13f5

aiida_cp2k/__init__.py

@@ -7,6 +7,6 @@
 ###############################################################################
 """AiiDA-CP2K plugins, parsers, workflows, etc ..."""
 
-__version__ = "1.1.0"
+__version__ = "1.1.1"
 
 # EOF

aiida_cp2k/utils/parser.py

@@ -46,6 +46,11 @@ def parse_cp2k_output_advanced(fstring):  # pylint: disable=too-many-locals, too
             energy = float(line.split()[8])
             result_dict['energy'] = energy
             result_dict['energy_units'] = "a.u."
+        if line.strip().startswith('Total energy: '):
+            # In case of constrained geo opt, "ENERGY| ..." also contains the constraint energy
+            # This only contains the electronic SCF energy
+            energy_scf = float(line.split()[2])
+            result_dict['energy_scf'] = energy_scf
         if 'The number of warnings for this run is' in line:
             result_dict['nwarnings'] = int(line.split()[-1])
         if 'exceeded requested execution time' in line:

docs/source/conf.py

@@ -11,44 +11,25 @@
 serve to show the default.
 """
 
+# pylint: disable=invalid-name,ungrouped-imports
+
 import os
 import sys
 import time
-from aiida.manage import configuration
-from aiida.manage.manager import get_manager
 
-# pylint: disable=invalid-name,ungrouped-imports
+from aiida.manage.configuration import load_documentation_profile
 
 # -- AiiDA-related setup --------------------------------------------------
 
-# If extensions (or modules to document with autodoc) are in another directory,
-# add these directories to sys.path here. If the directory is relative to the
-# documentation root, use os.path.abspath to make it absolute, like shown here.
-
-# Enable rtd mode via `export READTHEDOCS=True`
-on_rtd = os.environ.get('READTHEDOCS', None) == 'True'
-
-if not on_rtd:  # only import and set the theme if we're building docs locally
-    try:
-        import sphinx_rtd_theme
-        html_theme = 'sphinx_rtd_theme'
-        html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
-    except ImportError:
-        # No sphinx_rtd_theme installed
-        pass
-    # Load the database environment by first loading the profile and then loading the backend through the manager
-    config = configuration.get_config()
-    configuration.load_profile(config.default_profile_name)
-    get_manager().get_backend()
-else:
-    # Back-end settings for readthedocs online documentation.
-    configuration.IN_RT_DOC_MODE = True
-    configuration.BACKEND = "django"
-
-    configuration.reset_config()  # empty config was created when importing aiida
-    configuration.load_profile()  # load dummy config for RTD
-    # load DB backend (no schema check since no DB)
-    get_manager()._load_backend(schema_check=False)  # pylint: disable=protected-access
+# Load the dummy profile even if we are running locally, this way the documentation will succeed even if the current
+# default profile of the AiiDA installation does not use a Django backend.
+load_documentation_profile()
+
+# If we are not on READTHEDOCS load the Sphinx theme manually
+if not os.environ.get('READTHEDOCS', None):
+    import sphinx_rtd_theme
+    html_theme = 'sphinx_rtd_theme'
+    html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
 
 # let's make sure the entry points are up to date
 try:

setup.json

@@ -50,5 +50,5 @@
     "license": "MIT License",
     "name": "aiida_cp2k",
     "url": "https://github.com/aiidateam/aiida-cp2k",
-    "version": "1.1.0"
+    "version": "1.1.1"
 }