Initial commit

.gitignore

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+*.pyc
+*.swo
+*.swp
+~*
+*~
+.project
+*.egg*
+.DS_Store
+.coverage
+.pytest_cache
+.vscode
+build/
+dist/
+pip-wheel-metadata/

.pre-commit-config.yaml

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+# Install pre-commit hooks via:
+# pre-commit install
+repos:
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v3.4.0
+  hooks:
+    - id: double-quote-string-fixer
+    - id: end-of-file-fixer
+    - id: fix-encoding-pragma
+    - id: mixed-line-ending
+    - id: trailing-whitespace
+    - id: check-json
+
+# yapf = yet another python formatter
+- repo: https://github.com/pre-commit/mirrors-yapf
+  rev: v0.30.0
+  hooks:
+  - id: yapf
+    name: yapf
+    args: ["-i"]
+
+- repo: local
+  hooks:
+  - id: pylint
+    language: system
+    types: [file, python]
+    name: pylint
+    description: "This hook runs the pylint static code analyzer"
+    exclude: &exclude_files >
+      (?x)^(
+          docs/.*|
+      )$
+    entry: pylint
+
+  - id: version-number
+    name: Check version numbers
+    entry: python ./.github/check_version.py
+    language: system
+    files: '^(setup.json)|(aiida_hyperqueue/__init__.py)'

LICENSE

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+MIT License
+
+Copyright (c) 2021 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
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

MANIFEST.in

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+include setup.json
+include LICENSE

README.md

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+[![Build Status](https://github.com/aiidateam/aiida-hyperqueue/workflows/ci/badge.svg?branch=master)](https://github.com/aiidateam/aiida-hyperqueue/actions)
+[![Coverage Status](https://coveralls.io/repos/github/aiidateam/aiida-hyperqueue/badge.svg?branch=master)](https://coveralls.io/github/aiidateam/aiida-hyperqueue?branch=master)
+[![Docs status](https://readthedocs.org/projects/aiida-hyperqueue/badge)](http://aiida-hyperqueue.readthedocs.io/)
+[![PyPI version](https://badge.fury.io/py/aiida-hyperqueue.svg)](https://badge.fury.io/py/aiida-hyperqueue)
+
+# aiida-hyperqueue
+
+> WARNING: This plugin is still in heavy development. Expect bugs to pop up and the API to change.
+
+AiiDA plugin for the HyperQueue metascheduler.
+
+## Features
+
+Allows task farming on Slurm machines through the submission of AiiDA calculations to the HyperQueue metascheduler.
+
+## Installation
+
+TODO
+
+## Usage
+
+TODO
+
+## Development
+
+TODO
+
+## License
+
+MIT
+
+## Contact
+
+[email protected]

aiida_hyperqueue/__init__.py

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+# -*- coding: utf-8 -*-
+"""
+aiida_hyperqueue
+
+AiiDA plugin for the HyperQueue metascheduler
+"""
+
+__version__ = '0.1.0'

aiida_hyperqueue/cli.py

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+# -*- coding: utf-8 -*-
+"""Command line interface (CLI) for aiida_hyperqueue."""
+
+import click
+from aiida.cmdline.params import options, arguments
+from aiida.cmdline.utils import decorators, echo
+from aiida.cmdline.commands.cmd_data import verdi_data
+
+
+@verdi_data.group('hyperqueue')
+def data_cli():
+    """Command line interface for aiida-hyperqueue"""
+
+
+@data_cli.group('server')
+def server_group():
+    """Commands for interacting with the HQ server."""
+
+
+@server_group.command('start')
+@arguments.COMPUTER()
+@decorators.with_dbenv()
+def start_cmd(computer):
+    """Start the HyperQueue server."""
+
+    with computer.get_transport() as transport:
+        retval, _, _ = transport.exec_command_wait('hq server info')
+
+    if retval == 0:
+        echo.echo_info('server is already running!')
+        return
+
+    with computer.get_transport() as transport:
+        retval, stdout, stderr = transport.exec_command_wait(
+            'nohup hq server start 1>$HOME/.hq-stdout 2>$HOME/.hq-stderr &')
+
+    if retval != 0:
+        echo.echo_critical(f'unable to start the server: {stderr}')
+
+    echo.echo_success(f'{stdout}')
+
+
+@server_group.command('info')
+@arguments.COMPUTER()
+@decorators.with_dbenv()
+def info_cmd(computer):
+    """Get information on the HyperQueue server."""
+
+    with computer.get_transport() as transport:
+        retval, stdout, stderr = transport.exec_command_wait('hq server info')
+
+    if retval != 0:
+        echo.echo_critical(
+            f'cannot obtain HyperQueue server information: {stderr}\n'
+            'Try starting the server with `verdi data hyperqueue server start`.'
+        )
+
+    echo.echo(stdout)
+
+
+@data_cli.group('alloc')
+def alloc_group():
+    """Commands to configure HQ allocations."""
+
+
+@alloc_group.command('add')
+@click.argument('slurm-options', nargs=-1)
+@options.COMPUTER(required=True)
+@click.option(
+    '-t',
+    '--time-limit',
+    type=str,
+    required=True,
+    help=
+    ('Time limit for each job run by the allocation. The duration can be expressed using various shortcuts '
+     'recognised by HyperQueue, e.g. 30m, 2h, ... For the full list, see https://tinyurl.com/hq-duration.'
+     ))
+@decorators.with_dbenv()
+def add_cmd(slurm_options, computer, time_limit):
+    """Add a new allocation to the HQ server."""
+
+    with computer.get_transport() as transport:
+        retval, _, stderr = transport.exec_command_wait(
+            f'hq alloc add slurm -b 1 --time-limit {time_limit} --name aiida -- {" ".join(slurm_options)}'
+        )
+
+    if retval != 0:
+        echo.echo_critical(f'failed to create new allocation: {stderr}\n')
+
+    echo.echo_success(f'{stderr}')
+
+
+@alloc_group.command('list')
+@arguments.COMPUTER()
+@decorators.with_dbenv()
+def list_cmd(computer):
+    """List the allocations on the HQ server."""
+
+    with computer.get_transport() as transport:
+        retval, stdout, stderr = transport.exec_command_wait('hq alloc list')
+
+    if retval != 0:
+        echo.echo_critical(f'failed to list allocations: {stderr}\n')
+
+    echo.echo(stdout)
+
+
+@alloc_group.command('remove')
+@click.argument('alloc_id')
+@options.COMPUTER(required=True)
+@decorators.with_dbenv()
+def remove_cmd(alloc_id, computer):
+    """Remove an allocation from the HQ server."""
+
+    with computer.get_transport() as transport:
+        retval, _, stderr = transport.exec_command_wait(
+            f'hq alloc remove {alloc_id}')
+
+    if retval != 0:
+        echo.echo_critical(f'failed to remove allocation: {stderr}\n')
+
+    echo.echo_success(f'{stderr}')