Merge pull request #46 from albgar/ErrorHandlingDev

Merge ErrorHandlingDev

.github/workflows/ci.yml

@@ -4,6 +4,35 @@ on: [push, pull_request]
 
 jobs:
 
+  pre-commit:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v1
+
+    - name: Cache python dependencies
+      id: cache-pip
+      uses: actions/cache@v1
+      with:
+          path: ~/.cache/pip
+          key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
+          restore-keys:
+              pip-pre-commit-
+
+    - name: Set up Python
+      uses: actions/setup-python@v1
+      with:
+          python-version: 3.8
+
+    - name: Install python dependencies
+      run:
+          pip install -e .[dev]
+
+    - name: Run pre-commit
+      run:
+          pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+
   tests:
 
     runs-on: ubuntu-latest

aiida_siesta/calculations/stm.py

@@ -36,7 +36,7 @@ def define(cls, spec):
         spec.input(
             'spin_option',
             valid_type=orm.Str,
-            default=orm.Str("q"),
+            default=lambda: orm.Str("q"),
             help='Spin option, follows plstm sintax: '
             '"q" no spin, "s" total spin, "x","y","z" the three '
             'spin components (only available in non-collinear case)'

aiida_siesta/docs/plugins/siesta.rst

@@ -99,7 +99,27 @@ aiida_siesta/examples/plugins/siesta.
   inserted in the database, so it should not be used in the input script
   (or removed before assigning the dictionary to the Dict
   instance). For legibility, a single dash ('-') is suggested, as in the
-  examples above.
+  examples above. Moreover, because the parameters are passed through a python 
+  dictionary, if, by mistake, the user passes the same keyword two (or more) 
+  times, only the last specification will be considered. For instance::
+
+     parameters = Dict(dict={
+       "mesh-cutoff": "200 Ry",
+       "mesh-cutoff": "300 Ry",
+       })
+
+  will set a `mesh-cutoff` of `300 Ry`. This is the opposite respect to what is done 
+  in the Siesta code, where the first assignment is the selected one. Please note that 
+  this applies also to keywords that correspond to the same fdf variable. For instance::
+
+     parameters = Dict(dict={
+       "mesh-cutoff": "200 Ry",
+       "Mesh-Cut-off": "300 Ry",
+       })
+
+  will run a calculation with `mesh-cutoff` equal to `300 Ry`, whithout raising any
+  error.
+
 
 .. |br| raw:: html