Merge pull request #64 from yakutovicha/release_1.1.1

Release 1.1.1

.coveragerc

@@ -0,0 +1,2 @@
+[run]
+parallel=True

.docker/opt/add-codes.sh

@@ -8,18 +8,5 @@ set -x
 # Environment
 export SHELL=/bin/bash
 
-# Activate conda.
-__conda_setup="$('/opt/conda/bin/conda' 'shell.bash' 'hook' 2> /dev/null)"
-if [ $? -eq 0 ]; then
-    eval "$__conda_setup"
-else
-    if [ -f "/opt/conda/etc/profile.d/conda.sh" ]; then
-        . "/opt/conda/etc/profile.d/conda.sh"
-    else
-        export PATH="/opt/conda/bin:$PATH"
-    fi
-fi
-unset __conda_setup
-
 # Install raspa code.
 verdi code show raspa@localhost || verdi code setup --config /opt/aiida-raspa/.docker/raspa-code.yml --non-interactive

aiida_raspa/__init__.py

@@ -9,4 +9,4 @@
 ##############################################################################
 """AiiDA-RASPA plugins, parsers, workflows, etc ..."""
 
-__version__ = "1.1.0"
+__version__ = "1.1.1"

aiida_raspa/calculations/__init__.py

@@ -52,7 +52,13 @@ def define(cls, spec):
                    valid_type=FolderData,
                    required=False,
                    help='To use an old calculation as a starting poing for a new one.')
-        spec.input('metadata.options.parser_name', valid_type=str, default=cls.DEFAULT_PARSER, non_db=True)
+        spec.inputs['metadata']['options']['parser_name'].default = cls.DEFAULT_PARSER
+        spec.inputs['metadata']['options']['resources'].default = {
+            'num_machines': 1,
+            'num_mpiprocs_per_machine': 1,
+            'num_cores_per_mpiproc': 1,
+        }
+        spec.inputs['metadata']['options']['withmpi'].default = False
 
         # Output parameters
         spec.output('output_parameters', valid_type=Dict, required=True, help="The results of a calculation")

setup.json

@@ -1,22 +1,22 @@
 {
     "name": "aiida-raspa",
-    "version": "1.1.0",
+    "version": "1.1.1",
     "author": "Aliaksandr Yakutovich",
     "author_email": "aliaksandr.yakutovich@epfl.ch",
     "description": "AiiDA plugin for RASPA code",
     "url": "https://github.com/yakutovicha/aiida-raspa",
     "license": "MIT License",
     "classifiers": [
         "License :: OSI Approved :: MIT License",
-        "Programming Language :: Python :: 3.6",
-        "Programming Language :: Python :: 3.7",
+        "Programming Language :: Python :: 3",
         "Framework :: AiiDA",
         "Development Status :: 5 - Production/Stable"
     ],
     "setup_requires": ["reentry"],
     "reentry_register": true,
     "install_requires": [
-        "aiida-core>=1.0.0,<2.0.0"
+        "aiida-core>=1.0.0,<2.0.0",
+        "pycifrw"
     ],
     "entry_points": {
         "aiida.calculations": [