updates for aiida 2.5 (#42)

* add `core.` prefix to several entry points
* bump python & dependency versions

.github/workflows/ci.yml

@@ -1,9 +1,6 @@
 name: ci
 
-on:
-  push:
-    branches: [master]
-  pull_request:
+on: [push, pull_request]
 
 jobs:
 
@@ -12,8 +9,8 @@ jobs:
     timeout-minutes: 30
     strategy:
       matrix:
-        python-version: ["3.8"]
-        aiida-version: ["stable"]
+        python-version: ['3.10']
+        aiida-version: ['stable']
 
     services:
       postgres:
@@ -58,10 +55,10 @@ jobs:
     timeout-minutes: 15
     steps:
     - uses: actions/checkout@v2
-    - name: Set up Python 3.8
+    - name: Set up Python 3.10
       uses: actions/setup-python@v2
       with:
-        python-version: "3.8"
+        python-version: "3.10"
     - name: Install python dependencies
       run: |
         pip install --upgrade pip
@@ -74,14 +71,14 @@ jobs:
     timeout-minutes: 15
     steps:
     - uses: actions/checkout@v2
-    - name: Set up Python 3.8
+    - name: Set up Python 3.10
       uses: actions/setup-python@v2
       with:
-        python-version: "3.8"
+        python-version: "3.10"
     - name: Install python dependencies
       run: |
         pip install --upgrade pip
-        pip install -e .[pre-commit,testing]
+        pip install -e .[pre-commit,docs,testing]
     - name: Run pre-commit
       run: |
         pre-commit install

.github/workflows/publish-on-pypi.yml

@@ -15,10 +15,10 @@ jobs:
     - name: Checkout repository
       uses: actions/checkout@v2
 
-    - name: Set up Python 3.8
+    - name: Set up Python 3.10
       uses: actions/setup-python@v1
       with:
-        python-version: '3.8'
+        python-version: '3.10'
 
     - name: Install flit
       run: |

.pre-commit-config.yaml

@@ -2,26 +2,26 @@
 # pre-commit install
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.1.0
+  rev: v4.4.0
   hooks:
     - id: end-of-file-fixer
     - id: mixed-line-ending
     - id: trailing-whitespace
     - id: check-json
 
 - repo: https://github.com/asottile/pyupgrade
-  rev: v2.31.0
+  rev: v3.3.1
   hooks:
   - id: pyupgrade
     args: ["--py37-plus"]
 
 - repo: https://github.com/PyCQA/isort
-  rev: 5.10.1
+  rev: 5.12.0
   hooks:
     - id: isort
 
 - repo: https://github.com/psf/black
-  rev: 22.3.0
+  rev: 22.12.0
   hooks:
     - id: black
 

.readthedocs.yml

@@ -1,7 +1,7 @@
 version: 2
 
 python:
-  version: "3.8"
+  version: "3.10"
   install:
     - method: pip
       path: .

LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2022 The AiiDA Team.
+Copyright (c) 2024 The AiiDA Team.
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

aiida_diff/__init__.py

@@ -4,4 +4,4 @@
 AiiDA demo plugin that wraps the `diff` executable for computing the difference between two files.
 """
 
-__version__ = "2.0.0"
+__version__ = "1.2.0"

aiida_diff/calculations.py

@@ -71,7 +71,6 @@ def prepare_for_submission(self, folder):
         )
         codeinfo.code_uuid = self.inputs.code.uuid
         codeinfo.stdout_name = self.metadata.options.output_filename
-        codeinfo.withmpi = self.inputs.metadata.options.withmpi
 
         # Prepare a `CalcInfo` to be returned to the engine
         calcinfo = datastructures.CalcInfo()

aiida_diff/cli.py

@@ -55,7 +55,7 @@ def export(node, outfile):
     string = str(node)
 
     if outfile:
-        with open(outfile, "w") as f:
+        with open(outfile, "w", encoding="utf8") as f:
             f.write(string)
     else:
         click.echo(string)

aiida_diff/data/__init__.py

@@ -44,7 +44,7 @@ def __init__(self, dict=None, **kwargs):
         dict = self.validate(dict)
         super().__init__(dict=dict, **kwargs)
 
-    def validate(self, parameters_dict):  # pylint: disable=no-self-use
+    def validate(self, parameters_dict):
         """Validate command line options.
 
         Uses the voluptuous package for validation. Find out about allowed keys using::
@@ -71,9 +71,9 @@ def cmdline_params(self, file1_name, file2_name):
         parameters = []
 
         pm_dict = self.get_dict()
-        for k in pm_dict.keys():
-            if pm_dict[k]:
-                parameters += ["--" + k]
+        for option, enabled in pm_dict.items():
+            if enabled:
+                parameters += ["--" + option]
 
         parameters += [file1_name, file2_name]
 

aiida_diff/helpers.py

@@ -56,8 +56,8 @@ def get_computer(name=LOCALHOST_NAME, workdir=None):
             description="localhost computer set up by aiida_diff tests",
             hostname=name,
             workdir=workdir,
-            transport_type="local",
-            scheduler_type="direct",
+            transport_type="core.local",
+            scheduler_type="core.direct",
         )
         computer.store()
         computer.set_minimum_job_poll_interval(0.0)
@@ -73,16 +73,14 @@ def get_code(entry_point, computer):
     :param entry_point: Entry point of calculation plugin
     :param computer: (local) AiiDA computer
     :return: The code node
-    :rtype: :py:class:`aiida.orm.nodes.data.code.Code`
+    :rtype: :py:class:`aiida.orm.nodes.data.code.installed.InstalledCode`
     """
 
     try:
         executable = executables[entry_point]
     except KeyError as exc:
         raise KeyError(
-            "Entry point '{}' not recognized. Allowed values: {}".format(
-                entry_point, list(executables.keys())
-            )
+            f"Entry point '{entry_point}' not recognized. Allowed values: {list(executables.keys())}"
         ) from exc
 
     codes = Code.objects.find(  # pylint: disable=no-member

aiida_diff/parsers.py

@@ -39,7 +39,7 @@ def parse(self, **kwargs):
         output_filename = self.node.get_option("output_filename")
 
         # Check that folder content is as expected
-        files_retrieved = self.retrieved.base.repository.list_object_names()
+        files_retrieved = self.retrieved.list_object_names()
         files_expected = [output_filename]
         # Note: set(A) <= set(B) checks whether A is a subset of B
         if not set(files_expected) <= set(files_retrieved):
@@ -50,7 +50,7 @@ def parse(self, **kwargs):
 
         # add output file
         self.logger.info(f"Parsing '{output_filename}'")
-        with self.retrieved.base.repository.open(output_filename, "rb") as handle:
+        with self.retrieved.open(output_filename, "rb") as handle:
             output_node = SinglefileData(file=handle)
         self.out("diff", output_node)
 

conftest.py

@@ -5,7 +5,7 @@
 
 
 @pytest.fixture(scope="function", autouse=True)
-def clear_database_auto(aiida_profile_clean):  # pylint: disable=unused-argument
+def clear_database_auto(clear_database):  # pylint: disable=unused-argument
     """Automatically clear database in between tests."""
 
 

docs/source/conf.py

@@ -14,14 +14,14 @@
 import sys
 import time
 
-from aiida.manage.configuration import load_documentation_profile
+from aiida import load_profile
 
 import aiida_diff
 
 # -- AiiDA-related setup --------------------------------------------------
 
-# Load the dummy documentation profile
-load_documentation_profile()
+# Load AiiDA profile
+load_profile()
 
 # -- General configuration ------------------------------------------------
 
@@ -61,7 +61,7 @@
 
 # General information about the project.
 project = "aiida-diff"
-copyright_first_year = "2022"
+copyright_first_year = "2024"
 copyright_owners = "The AiiDA Team"
 
 current_year = str(time.localtime().tm_year)
@@ -87,7 +87,7 @@
 #
 # This is also used if you do content translation via gettext catalogs.
 # Usually you set "language" from the command line for these cases.
-language = None
+language = "en"
 
 # There are two options for replacing |today|: either, you set today to some
 # non-false value, then it is used:

pyproject.toml

@@ -20,9 +20,9 @@ classifiers = [
     "Framework :: AiiDA"
 ]
 keywords = ["aiida", "plugin"]
-requires-python = ">=3.8"
+requires-python = ">=3.7"
 dependencies = [
-    "aiida-core>=2.0,<3",
+    "aiida-core>=2.5,<3",
     "voluptuous"
 ]
 
@@ -39,7 +39,7 @@ testing = [
 ]
 pre-commit = [
     "pre-commit~=2.2",
-    "pylint>=2.5.0,<2.9"
+    "pylint~=2.15.10"
 ]
 docs = [
     "sphinx",
@@ -72,16 +72,14 @@ disable = [
     "too-many-ancestors",
     "invalid-name",
     "duplicate-code",
-    # black compatibility
-    "C0330",
-    "C0326",
 ]
 
 [tool.pytest.ini_options]
 # Configuration for [pytest](https://docs.pytest.org)
 python_files = "test_*.py example_*.py"
 filterwarnings = [
     "ignore::DeprecationWarning:aiida:",
+    "ignore:Creating AiiDA configuration folder:",
     "ignore::DeprecationWarning:plumpy:",
     "ignore::DeprecationWarning:yaml:",
 ]
@@ -106,18 +104,14 @@ envlist = py38
 [testenv]
 usedevelop=True
 
-[testenv:py{38,39,310}]
+[testenv:py{37,38,39,310}]
 description = Run the test suite against a python version
 extras = testing
-setenv =
-    AIIDA_WARN_v3 = 1
 commands = pytest {posargs}
 
 [testenv:pre-commit]
 description = Run the pre-commit checks
-extras =
-    pre-commit
-    testing
+extras = pre-commit
 commands = pre-commit run {posargs}
 
 [testenv:docs]