BigDFT: fix relative path for pseudos and too many k-points generated (…

…#169)

The `fast` and `moderate` protocols were accidentally using the k-point distance
of the `precise` protocol making them way more expensive than intended.

Also, the plugin was updated to no longer rely on relative paths of pseudo potentials
which was causing problems on certain installations.

PEOPLE.md

@@ -4,7 +4,7 @@ Reference person for each plugin developement:
 * Aliaksandr Yakutovich - aiida_cp2k
 * Espen Flage-Larsen - aiida_vasp
 * Emanuele Bosoni - aiida_siesta
-* Augustine Degomme - aiida_bigdft
+* Augustin Degomme - aiida_bigdft
 * Conrad Johnston - aiida_nwchem
 
 Reference person from aiida_team:

aiida_common_workflows/workflows/relax/bigdft/generator.py

@@ -86,7 +86,7 @@ class BigDftCommonRelaxInputGenerator(CommonRelaxInputGenerator):
             'inputdic_linear': {
                 'import': 'linear_fast'
             },
-            'kpoints_distance': 100
+            'kpoints_distance': 20
         },
         'moderate': {
             'description': 'This profile should be chosen if accurate forces are required, but there is no need for '
@@ -142,7 +142,6 @@ class BigDftCommonRelaxInputGenerator(CommonRelaxInputGenerator):
             'inputdict_linear': {
                 'import': 'linear_accurate'
             },
-            'kpoints_distance': 20
         }
     }
 
@@ -282,10 +281,13 @@ def get_builder(
         if magnetization_per_site:
             for (i, atom) in enumerate(inputdict['posinp']['positions']):
                 atom['IGSpin'] = int(magnetization_per_site[i])
+        # correctly set kpoints from protocol fast and moderate. If precise, use the ones from set_inputfile/set_kpt
+        if self.get_protocol(protocol).get('kpoints_distance'):
+            inputdict['kpt'] = {'method': 'auto', 'kptrlen': self.get_protocol(protocol).get('kpoints_distance')}
         if psp:
             import os
             builder.pseudos = orm.List()
-            psprel = [os.path.relpath(i) for i in psp]
+            psprel = [os.path.normpath(os.path.relpath(i)) for i in psp]
             builder.pseudos.extend(psprel)
         builder.parameters = BigDFTParameters(dict=inputdict)
         builder.code = orm.load_code(engines[relaxation_schema]['code'])

setup.json

@@ -17,7 +17,7 @@
     "install_requires": [
         "abipy",
         "aiida-abinit~=0.2.0a1",
-        "aiida-bigdft>=0.2.4",
+        "aiida-bigdft>=0.2.6",
         "aiida-castep>=1.2.0a5",
         "aiida-core[atomic_tools]~=1.2",
         "aiida-cp2k~=1.3",