Merge branch 'develop' into add/dockerignore

aiida/cmdline/commands/cmd_computer.py

@@ -338,15 +338,15 @@ def computer_disable(computer, user):
 
 @verdi_computer.command('list')
 @options.ALL(help='Show also disabled or unconfigured computers.')
-@options.RAW(help='Show only the computer names, one per line.')
+@options.RAW(help='Show only the computer labels, one per line.')
 @with_dbenv()
 def computer_list(all_entries, raw):
     """List all available computers."""
     from aiida.orm import Computer, User
 
     if not raw:
         echo.echo_info('List of configured computers')
-        echo.echo_info("Use 'verdi computer show COMPUTERNAME' to display more detailed information")
+        echo.echo_info("Use 'verdi computer show COMPUTERLABEL' to display more detailed information")
 
     computers = Computer.objects.all()
     user = User.objects.get_default()
@@ -357,7 +357,7 @@ def computer_list(all_entries, raw):
     sort = lambda computer: computer.label
     highlight = lambda comp: comp.is_user_configured(user) and comp.is_user_enabled(user)
     hide = lambda comp: not (comp.is_user_configured(user) and comp.is_user_enabled(user)) and not all_entries
-    echo.echo_formatted_list(computers, ['name'], sort=sort, highlight=highlight, hide=hide)
+    echo.echo_formatted_list(computers, ['label'], sort=sort, highlight=highlight, hide=hide)
 
 
 @verdi_computer.command('show')

aiida/engine/processes/process.py

@@ -672,7 +672,7 @@ def _setup_db_record(self) -> None:
 
     def _setup_metadata(self) -> None:
         """Store the metadata on the ProcessNode."""
-        version_info = self.runner.plugin_version_provider.get_version_info(self)
+        version_info = self.runner.plugin_version_provider.get_version_info(self.__class__)
         self.node.set_attribute_many(version_info)
 
         for name, metadata in self.metadata.items():

aiida/engine/runners.py

@@ -238,10 +238,17 @@ def kill_process(_num, _frame):
                 LOGGER.critical('runner received interrupt, killing process %s', process_inited.pid)
                 process_inited.kill(msg='Process was killed because the runner received an interrupt')
 
-            signal.signal(signal.SIGINT, kill_process)
-            signal.signal(signal.SIGTERM, kill_process)
+            original_handler_int = signal.getsignal(signal.SIGINT)
+            original_handler_term = signal.getsignal(signal.SIGTERM)
+
+            try:
+                signal.signal(signal.SIGINT, kill_process)
+                signal.signal(signal.SIGTERM, kill_process)
+                process_inited.execute()
+            finally:
+                signal.signal(signal.SIGINT, original_handler_int)
+                signal.signal(signal.SIGTERM, original_handler_term)
 
-            process_inited.execute()
             return process_inited.outputs, process_inited.node
 
     def run(self, process: TYPE_RUN_PROCESS, *args: Any, **inputs: Any) -> Dict[str, Any]:

aiida/orm/nodes/data/__init__.py

@@ -10,7 +10,7 @@
 """Module with `Node` sub classes for data structures."""
 
 from .array import ArrayData, BandsData, KpointsData, ProjectionData, TrajectoryData, XyData
-from .base import BaseType
+from .base import BaseType, to_aiida_type
 from .bool import Bool
 from .cif import CifData
 from .code import Code
@@ -31,5 +31,5 @@
 __all__ = (
     'Data', 'BaseType', 'ArrayData', 'BandsData', 'KpointsData', 'ProjectionData', 'TrajectoryData', 'XyData', 'Bool',
     'CifData', 'Code', 'Float', 'FolderData', 'Int', 'List', 'OrbitalData', 'Dict', 'RemoteData', 'SinglefileData',
-    'Str', 'StructureData', 'UpfData', 'NumericType'
+    'Str', 'StructureData', 'UpfData', 'NumericType', 'to_aiida_type'
 )

docs/source/reference/api/public.rst

@@ -102,6 +102,7 @@ If a module is mentioned, then all the resources defined in its ``__all__`` are
     load_code
     load_computer
     load_group
+    to_aiida_type
 
 
 ``aiida.parsers``

docs/source/topics/processes/include/snippets/serialize/workchain_serialize.py

@@ -1,9 +1,6 @@
 # -*- coding: utf-8 -*-
 from aiida.engine import WorkChain
-from aiida.orm.nodes.data import to_aiida_type
-# The basic types need to be loaded such that they are registered with
-# the 'to_aiida_type' function.
-from aiida.orm.nodes.data.base import *
+from aiida.orm import to_aiida_type
 
 
 class SerializeWorkChain(WorkChain):

docs/source/topics/processes/usage.rst

@@ -201,12 +201,14 @@ This function, passed as ``serializer`` parameter to ``spec.input``, is invoked
 For inputs which are stored in the database (``non_db=False``), the serialization function should return an AiiDA data type.
 For ``non_db`` inputs, the function must be idempotent because it might be applied more than once.
 
-The following example work chain takes three inputs ``a``, ``b``, ``c``, and simply returns the given inputs. The :func:`aiida.orm.nodes.data.base.to_aiida_type` function is used as serialization function.
+The following example work chain takes three inputs ``a``, ``b``, ``c``, and simply returns the given inputs.
+The :func:`~aiida.orm.nodes.data.base.to_aiida_type` function is used as serialization function.
 
 .. include:: include/snippets/serialize/workchain_serialize.py
     :code: python
 
-This work chain can now be called with native Python types, which will automatically be converted to AiiDA types by the :func:`aiida.orm.nodes.data.base.to_aiida_type` function. Note that the module which defines the corresponding AiiDA type must be loaded for it to be recognized by :func:`aiida.orm.nodes.data.base.to_aiida_type`.
+This work chain can now be called with native Python types, which will automatically be converted to AiiDA types by the :func:`~aiida.orm.nodes.data.base.to_aiida_type` function.
+Note that the module which defines the corresponding AiiDA type must be loaded for it to be recognized by :func:`~aiida.orm.nodes.data.base.to_aiida_type`.
 
 .. include:: include/snippets/serialize/run_workchain_serialize.py
     :code: python

environment.yml

@@ -14,7 +14,7 @@ dependencies:
 - click-completion~=0.5.1
 - click-config-file~=0.6.0
 - click-spinner~=0.1.8
-- click~=7.0
+- click~=7.1
 - dataclasses~=0.7
 - django~=2.2
 - ete3~=3.1

requirements/requirements-py-3.6.txt

@@ -17,7 +17,7 @@ certifi==2019.11.28
 cffi==1.14.0
 chardet==3.0.4
 circus==0.17.1
-Click==7.0
+Click==7.1.2
 click-completion==0.5.2
 click-config-file==0.6.0
 click-spinner==0.1.8

requirements/requirements-py-3.7.txt

@@ -17,7 +17,7 @@ certifi==2019.11.28
 cffi==1.14.0
 chardet==3.0.4
 circus==0.17.1
-Click==7.0
+Click==7.1.2
 click-completion==0.5.2
 click-config-file==0.6.0
 click-spinner==0.1.8

requirements/requirements-py-3.8.txt

@@ -16,7 +16,7 @@ certifi==2019.11.28
 cffi==1.14.0
 chardet==3.0.4
 circus==0.17.1
-Click==7.0
+Click==7.1.2
 click-completion==0.5.2
 click-config-file==0.6.0
 click-spinner==0.1.8

setup.json

@@ -29,7 +29,7 @@
         "click-completion~=0.5.1",
         "click-config-file~=0.6.0",
         "click-spinner~=0.1.8",
-        "click~=7.0",
+        "click~=7.1",
         "dataclasses~=0.7; python_version < '3.7.0'",
         "django~=2.2",
         "ete3~=3.1",

tests/orm/data/test_to_aiida_type.py

@@ -10,7 +10,7 @@
 """
 This module contains tests for the to_aiida_type serializer
 """
-from aiida.orm.nodes.data.base import to_aiida_type
+from aiida.orm import to_aiida_type
 from aiida.orm import Dict, Int, Float, Bool, Str
 
 from aiida.backends.testbase import AiidaTestCase