Merge pull request #4211 from aiidateam/release/1.3.0

Release `v1.3.0`

.ci/Dockerfile

@@ -92,9 +92,6 @@ COPY doubler.sh /usr/local/bin/
 # Use messed-up filename to test quoting robustness
 RUN mv /usr/local/bin/doubler.sh /usr/local/bin/d\"o\'ub\ ler.sh
 
-# Put the add script
-COPY add.sh /usr/local/bin/
-
 # add USER (no password); 1000 is the uid of the user in the jenkins docker
 RUN groupadd -g ${gid} jenkins && useradd -m -s /bin/bash -u ${uid} -g ${gid} jenkins
 

.ci/Jenkinsfile

@@ -175,4 +175,4 @@ pipeline {
 // when conditions, e.g. to depending on details on the commit (e.g. only when specific
 //     files are changed, where there is a string in the commit log, for a specific branch,
 //     for a Pull Request,for a specific environment variable, ...):
-//     https://jenkins.io/doc/book/pipeline/syntax/#when
+//     https://jenkins.io/doc/book/pipeline/syntax/#when

.ci/polish/cli.py

@@ -102,8 +102,8 @@ def launch(expression, code, use_calculations, use_calcfunctions, sleep, timeout
     import uuid
     from aiida.orm import Code, Int, Str
     from aiida.engine import run_get_node, submit
-    from lib.expression import generate, validate, evaluate
-    from lib.workchain import generate_outlines, format_outlines, write_workchain
+    from lib.expression import generate, validate, evaluate  # pylint: disable=import-error
+    from lib.workchain import generate_outlines, format_outlines, write_workchain  # pylint: disable=import-error
 
     if use_calculations and not isinstance(code, Code):
         raise click.BadParameter('if you specify the -C flag, you have to specify a code as well')

.ci/polish/lib/expression.py

@@ -8,7 +8,6 @@
 # For further information please visit http://www.aiida.net               #
 ###########################################################################
 """Functions to dynamically generate reversed polish notation expressions."""
-
 import collections
 import operator as operators
 import random
@@ -47,7 +46,7 @@ def generate(min_operator_count=3, max_operator_count=5, min_operand_value=-5, m
     for _ in range(operator_count):
         operator = random.choice(OPERATORS.keys())
 
-        if OPERATORS[operator] == operators.pow:
+        if OPERATORS[operator] is operators.pow:
             operand = random.choice(operand_range_pow)
         else:
             operand = random.choice(operand_range)
@@ -91,7 +90,7 @@ def validate(expression):
         if operator not in OPERATORS.keys():
             return False, 'the operator {} is not supported'.format(operator)
 
-        if OPERATORS[operator] == operators.pow and operand < 0:
+        if OPERATORS[operator] is operators.pow and operand < 0:
             return False, 'a negative operand {} was found for the ^ operator, which is not allowed'.format(operand)
 
     # At this point the symbols list should only contain the initial operand

.ci/setup.sh

@@ -31,4 +31,4 @@ verdi -p $AIIDA_TEST_BACKEND computer configure local localhost --non-interactiv
 # Configure the 'add' code inside localhost
 verdi -p $AIIDA_TEST_BACKEND code setup -n -L add \
     -D "simple script that adds two numbers" --on-computer -P arithmetic.add \
-    -Y localhost --remote-abs-path=/usr/local/bin/add.sh
+    -Y localhost --remote-abs-path=/bin/bash

.ci/test_daemon.py

@@ -19,7 +19,7 @@
 from aiida.engine.persistence import ObjectLoader
 from aiida.manage.caching import enable_caching
 from aiida.orm import CalcJobNode, load_node, Int, Str, List, Dict, load_code
-from aiida.plugins import CalculationFactory
+from aiida.plugins import CalculationFactory, WorkflowFactory
 from workchains import (
     NestedWorkChain, DynamicNonDbInput, DynamicDbInput, DynamicMixedInput, ListEcho, CalcFunctionRunnerWorkChain,
     WorkFunctionRunnerWorkChain, NestedInputNamespace, SerializeWorkChain, ArithmeticAddBaseWorkChain
@@ -261,6 +261,23 @@ def create_calculation_process(code, inputval):
     return TemplatereplacerCalculation, inputs, expected_result
 
 
+def run_arithmetic_add():
+    """Run the `ArithmeticAddCalculation`."""
+    ArithmeticAddCalculation = CalculationFactory('arithmetic.add')
+
+    code = load_code(CODENAME_ADD)
+    inputs = {
+        'x': Int(1),
+        'y': Int(2),
+        'code': code,
+    }
+
+    # Normal inputs should run just fine
+    results, node = run.get_node(ArithmeticAddCalculation, **inputs)
+    assert node.is_finished_ok, node.exit_status
+    assert results['sum'] == 3
+
+
 def run_base_restart_workchain():
     """Run the `AddArithmeticBaseWorkChain` a few times for various inputs."""
     code = load_code(CODENAME_ADD)
@@ -269,15 +286,6 @@ def run_base_restart_workchain():
             'x': Int(1),
             'y': Int(2),
             'code': code,
-            'settings': Dict(dict={'allow_negative': False}),
-            'metadata': {
-                'options': {
-                    'resources': {
-                        'num_machines': 1,
-                        'num_mpiprocs_per_machine': 1
-                    }
-                }
-            }
         }
     }
 
@@ -313,17 +321,45 @@ def run_base_restart_workchain():
     assert len(node.called) == 1
 
 
+def run_multiply_add_workchain():
+    """Run the `MultiplyAddWorkChain`."""
+    MultiplyAddWorkChain = WorkflowFactory('arithmetic.multiply_add')
+
+    code = load_code(CODENAME_ADD)
+    inputs = {
+        'x': Int(1),
+        'y': Int(2),
+        'z': Int(3),
+        'code': code,
+    }
+
+    # Normal inputs should run just fine
+    results, node = run.get_node(MultiplyAddWorkChain, **inputs)
+    assert node.is_finished_ok, node.exit_status
+    assert len(node.called) == 2
+    assert 'result' in results
+    assert results['result'].value == 5
+
+
 def main():
     """Launch a bunch of calculation jobs and workchains."""
     # pylint: disable=too-many-locals,too-many-statements
     expected_results_calculations = {}
     expected_results_workchains = {}
     code_doubler = load_code(CODENAME_DOUBLER)
 
+    # Run the `ArithmeticAddCalculation`
+    print('Running the `ArithmeticAddCalculation`')
+    run_arithmetic_add()
+
     # Run the `AddArithmeticBaseWorkChain`
     print('Running the `AddArithmeticBaseWorkChain`')
     run_base_restart_workchain()
 
+    # Run the `MultiplyAddWorkChain`
+    print('Running the `MultiplyAddWorkChain`')
+    run_multiply_add_workchain()
+
     # Submitting the Calculations the new way directly through the launchers
     print('Submitting {} calculations to the daemon'.format(NUMBER_CALCULATIONS))
     for counter in range(1, NUMBER_CALCULATIONS + 1):

.ci/test_rpn.sh

@@ -29,4 +29,4 @@ else
     for i in $(seq 1 $NUMBER_WORKCHAINS); do
         $VERDI -p ${AIIDA_TEST_BACKEND} run "${CLI_SCRIPT}" -X $CODE -C -F -d -t $TIMEOUT
     done
-fi
+fi

.ci/test_verdi_load_time.sh

@@ -34,4 +34,4 @@ while true; do
         fi
     fi
 
-done
+done

.circleci/config.yml

@@ -0,0 +1,40 @@
+version: 2
+jobs:
+  docs:
+    docker:
+      # see: https://circleci.com/docs/2.0/circleci-images/#python
+      - image: circleci/python:3.7-stretch
+    steps:
+      # Get our data and merge with upstream
+      - run: sudo apt-get update
+      - checkout
+
+      - restore_cache:
+          keys:
+            - cache-pip
+
+      - run: |
+          pip install numpy==1.17.4
+          pip install --user .[docs,tests]
+
+      - save_cache:
+          key: cache-pip
+          paths:
+            - ~/.cache/pip
+
+      # Build the docs
+      - run:
+          name: Build docs to store
+          # nit-picky mode, turn warnings into errors,
+          # but do not stop the build on errors (so we can still inspect the doc artifacts)
+          command: |
+            sphinx-build -b html -n -W --keep-going -d docs/_build/doctrees docs/source docs/_build/html
+      - store_artifacts:
+          path: docs/_build/html/
+          destination: html
+
+workflows:
+  version: 2
+  default:
+    jobs:
+      - docs

.github/ISSUE_TEMPLATE/bug_report.md

@@ -0,0 +1,42 @@
+---
+name: Bug report
+about: Report a bug you have encountered
+title: ''
+labels: type/bug
+assignees: ''
+
+---
+
+<!-- Before raising an issue, it is suggested that you first check out the: -->
+
+- [ ] [AiiDA Troubleshooting Documentation](https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/troubleshooting.html)
+- [ ] [AiiDA Users Forum](https://groups.google.com/forum/#!forum/aiidausers)
+
+### Describe the bug
+
+<!-- A clear and concise description of what the bug is. -->
+
+### Steps to reproduce
+
+Steps to reproduce the behavior:
+
+1. Go to '...'
+2. Click on '....'
+3. Scroll down to '....'
+4. See error
+
+### Expected behavior
+
+<!-- A clear and concise description of what you expected to happen. -->
+
+### Your environment
+
+- Operating system [e.g. Linux]:
+- Python version [e.g. 3.7.1]:
+- aiida-core version [e.g. 1.2.1]:
+
+Other relevant software versions, e.g. Postres & RabbitMQ
+
+### Additional context
+
+<!-- Add any other context about the problem here. -->

.github/ISSUE_TEMPLATE/config.yml

@@ -0,0 +1,4 @@
+contact_links:
+  - name: AiiDA Users Forum
+    url: http://www.aiida.net/mailing-list/
+    about: For general questions and discussion

.github/ISSUE_TEMPLATE/doc-improvements.md

@@ -0,0 +1,18 @@
+---
+name: Documentation Improvement
+about: Suggest improvements to the documentation
+title: 'Docs: '
+labels: topic/documentation
+assignees: ''
+
+---
+
+### Describe the current issue
+
+<!-- A clear and concise description of what the problem is,
+e.g.. This section is unclear ..., or I can't find information on ...
+-->
+
+### Describe the solution you'd like
+
+<!-- A clear and concise description of what you would like to see happen. -->

.github/ISSUE_TEMPLATE/feature_request.md

@@ -0,0 +1,26 @@
+---
+name: Feature request
+about: Suggest a new or improved feature
+title: ''
+labels: type/feature request
+assignees: ''
+
+---
+
+<!-- Before suggesting a feature, we suggest you also check out https://github.com/aiidateam/AEP -->
+
+### Is your feature request related to a problem? Please describe
+
+<!-- A clear and concise description of what the problem is. e.g. I'm always frustrated when ... -->
+
+### Describe the solution you'd like
+
+<!-- A clear and concise description of what you want to happen. -->
+
+### Describe alternatives you've considered
+
+<!-- A clear and concise description of any alternative solutions or features you've considered. -->
+
+### Additional context
+
+<!-- Add any other context or screenshots about the feature request here. -->

.github/config/add.yaml

@@ -4,6 +4,6 @@ description: add
 input_plugin: arithmetic.add
 on_computer: true
 computer: localhost
-remote_abs_path: PLACEHOLDER_REMOTE_ABS_PATH_ADD
+remote_abs_path: /bin/bash
 prepend_text: ' '
 append_text: ' '

.github/config/localhost-config.yaml

@@ -1,2 +1,2 @@
 ---
-safe_interval: 0
+safe_interval: 0

.github/config/localhost.yaml

@@ -9,4 +9,4 @@ work_dir: PLACEHOLDER_WORK_DIR
 mpirun_command: ' '
 mpiprocs_per_machine: 1
 prepend_text: ' '
-append_text: ' '
+append_text: ' '