Merge branch 'develop'

JuDFTteam · Aug 22, 2018 · fe7f39a · fe7f39a
2 parents fc411a8 + a42da60
commit fe7f39a
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Showing 6 changed files with 9 additions and 56 deletions.
diff --git a/aiida_kkr/calculations/kkr.py b/aiida_kkr/calculations/kkr.py
@@ -18,6 +18,7 @@
                                                   vca_check)
 from aiida_kkr.tools.common_functions import get_alat_from_bravais, get_Ang2aBohr
 from aiida_kkr.tools.tools_kkrimp import make_scoef 
+from aiida_kkr.tools.kkr_params import __kkr_default_params__
 
 #define aiida structures from DataFactory of aiida
 RemoteData = DataFactory('remote')
@@ -236,9 +237,11 @@ def _prepare_for_submission(self, tempfolder, inputdict):
             if not value is None:
                 if key in self._do_never_modify:
                     oldvalue = parent_inp_dict[key]
+                    if oldvalue is None and key in __kkr_default_params__:
+                        oldvalue = __kkr_default_params__.get(key)
                     if value != oldvalue:
                         self.logger.error("You are trying to set keyword {} = {} but this is not allowed since the structure would be modified. Please use a suitable workfunction instead.".format(key, value))
-                        raise InputValidationError("You are trying to modify a keyword that is not allowed to be changed!")
+                        raise InputValidationError("You are trying to modify a keyword that is not allowed to be changed! (key={}, oldvalue={}, newvalue={})".format(key, oldvalue, value))
 
 
         #TODO check for remote folder (starting from folder data not implemented yet)

diff --git a/aiida_kkr/tools/common_workfunctions.py b/aiida_kkr/tools/common_workfunctions.py
@@ -408,12 +408,6 @@ def generate_inputcard_from_structure(parameters, structure, input_filename, par
             else:
                 zatom_tmp = 0.0
             if vca_structure and ikind>0 and not isvoronoi:
-                print(site)
-                print(ikind)
-                print(zatom_tmp)
-                print(wght)
-                print(zatom)
-                print(wght_last)
                 # for VCA case take weighted average (only for KKR code, voronoi code uses zatom of first site for dummy calculation)
                 zatom  = zatom*wght_last + zatom_tmp*wght
                 # also reset weight to 1

diff --git a/aiida_kkr/tools/kkr_params.py b/aiida_kkr/tools/kkr_params.py
@@ -22,6 +22,7 @@ def raw_input(msg):
 # This defines the default parameters for KKR used in the aiida plugin:
 __kkr_default_params__ = {"LMAX": 3,          # lmax-cutoff
                           "INS": 1,           # use shape corrections (full potential)
+                          "KSHAPE": 2,        # basically the same information as INS (KSHAPE=2*INS should always hold!)
                           "NSPIN": 2,         # spin-polarized calculation (but by default not automatically initialized with external field)
                           "RMAX": 10.,        # Madelung sum real-space cutoff
                           "GMAX": 100.,       # Madelung sum reciprocal-space cutoff
@@ -180,7 +181,7 @@ def _get_type_from_string(self, fmtstr):
             keytype = str
         else:
             print('Error: type of keyvalue not found:', fmtstr)
-            raise TypeError
+            raise TypeError('Type not found for format string: {}'.format(fmtstr))
         return keytype
 
 
@@ -243,7 +244,7 @@ def _check_valuetype(self, key):
             elif valtype != cmptypes and tmpval is not None:
                 success = False
                 print('Error: type of value does not match expected type for ', key, self.values[key], cmptypes)
-                raise TypeError
+                raise TypeError('type of value does not match expected type for key={}; value={}; expected type={}'.format(key, self.values[key], cmptypes))
 
             if changed_type_automatically:
                 print('Warning: filling value of "%s" with integer but expects float. Converting automatically and continue'%key)

diff --git a/docs/source/examples/tmp b/docs/source/examples/tmp
diff --git a/setup.json b/setup.json
@@ -18,7 +18,7 @@
     "setup_requires": ["reentry"],
     "reentry_register": true,
     "install_requires": [
-        "aiida-core >= 0.9",
+        "aiida-core < 0.12",
         "pytest-cov"
     ],
     "entry_points": {

diff --git a/setup_requirements.txt b/setup_requirements.txt
@@ -2,7 +2,7 @@
 
 
 # for support of the xml files and parsers
-aiida>=0.9.0
+aiida<0.12
 
 # for utilities
 #ase