IFSBench: Install via pyproject.toml, absolute import paths and internalised entry points

ifsbench/__init__.py

@@ -13,24 +13,24 @@
 
 from importlib.metadata import version, PackageNotFoundError
 
-from .arch import * # noqa
-from .benchmark import * # noqa
-from .cli import * # noqa
-from .config_mixin import * # noqa
-from .config_utils import * # noqa
-from .darshanreport import * # noqa
-from .drhook import * # noqa
-from .files import * # noqa
-from .gribfile import * # noqa
-from .ifs import * # noqa
-from .job import * # noqa
-from .launcher import * # noqa
-from .logging import * # noqa
-from .namelist import * # noqa
-from .nodefile import * # noqa
-from .paths import * # noqa
-from .runrecord import * # noqa
-from .util import * # noqa
+from ifsbench.arch import * # noqa
+from ifsbench.benchmark import * # noqa
+from ifsbench.cli import * # noqa
+from ifsbench.config_mixin import * # noqa
+from ifsbench.config_utils import * # noqa
+from ifsbench.darshanreport import * # noqa
+from ifsbench.drhook import * # noqa
+from ifsbench.files import * # noqa
+from ifsbench.gribfile import * # noqa
+from ifsbench.ifs import * # noqa
+from ifsbench.job import * # noqa
+from ifsbench.launcher import * # noqa
+from ifsbench.logging import * # noqa
+from ifsbench.namelist import * # noqa
+from ifsbench.nodefile import * # noqa
+from ifsbench.paths import * # noqa
+from ifsbench.runrecord import * # noqa
+from ifsbench.util import * # noqa
 
 try:
     __version__ = version("ifsbench")

ifsbench/arch.py

@@ -11,9 +11,9 @@
 from abc import ABC, abstractmethod
 import os
 
-from .job import CpuConfiguration, CpuBinding, Job
-from .launcher import Launcher, MpirunLauncher, SrunLauncher, AprunLauncher
-from .util import as_tuple, execute
+from ifsbench.job import CpuConfiguration, CpuBinding, Job
+from ifsbench.launcher import Launcher, MpirunLauncher, SrunLauncher, AprunLauncher
+from ifsbench.util import as_tuple, execute
 
 
 __all__ = ['Arch', 'Workstation', 'XC40Cray', 'XC40Intel', 'AtosAaIntel',

ifsbench/benchmark.py

@@ -14,10 +14,10 @@
 from pprint import pformat
 import sys
 
-from .drhook import DrHook
-from .logging import warning, error, debug
-from .util import copy_data, symlink_data, as_tuple, flatten
-from .runrecord import RunRecord
+from ifsbench.drhook import DrHook
+from ifsbench.logging import warning, error, debug
+from ifsbench.util import copy_data, symlink_data, as_tuple, flatten
+from ifsbench.runrecord import RunRecord
 
 
 __all__ = ['Benchmark', 'ExperimentFilesBenchmark']

setup.py → ifsbench/cli/__init__.py

@@ -6,8 +6,9 @@
 # nor does it submit to any jurisdiction.
 
 """
-Install the ifsbench package.
+Command Line Interfaces (CLI) and utilities for ifsbench functionalities.
 """
-import setuptools
 
-setuptools.setup()
+from ifsbench.cli.cli import * # noqa
+from ifsbench.cli.pack import * # noqa
+from ifsbench.cli.nml_diff import * # noqa

ifsbench/cli.py → ifsbench/cli/cli.py

@@ -15,8 +15,8 @@
 
 import click
 
-from .logging import logger, DEBUG
-from .util import auto_post_mortem_debugger
+from ifsbench.logging import logger, DEBUG
+from ifsbench.util import auto_post_mortem_debugger
 
 
 __all__ = ['cli', 'RunOptions', 'run_options', 'ReferenceOptions', 'reference_options']

scripts/nml-diff.py → ifsbench/cli/nml_diff.py

@@ -1,5 +1,3 @@
-#!/usr/bin/env python3
-
 # (C) Copyright 2020- ECMWF.
 # This software is licensed under the terms of the Apache Licence Version 2.0
 # which can be obtained at http://www.apache.org/licenses/LICENSE-2.0.
@@ -10,7 +8,8 @@
 import click
 import f90nml
 
-from ifsbench import namelist_diff, sanitize_namelist, colors, logger, INFO
+from ifsbench.logging import colors, logger, INFO
+from ifsbench.namelist import namelist_diff, sanitize_namelist
 
 
 def print_neutral(indent, msg, *args, **kwargs):
@@ -82,6 +81,3 @@ def cli(color, namelist1, namelist2):
     diff = namelist_diff(nml1, nml2)
     if diff:
         print_diff(diff)
-
-if __name__ == "__main__":
-    cli()  # pylint: disable=no-value-for-parameter

scripts/ifs-bench.py → ifsbench/cli/pack.py

@@ -1,5 +1,3 @@
-#!/usr/bin/env python3
-
 # (C) Copyright 2020- ECMWF.
 # This software is licensed under the terms of the Apache Licence Version 2.0
 # which can be obtained at http://www.apache.org/licenses/LICENSE-2.0.
@@ -11,10 +9,12 @@
 import tempfile
 import click
 
-from ifsbench import (
-    cli, header, debug, ExperimentFiles,
+from ifsbench.cli import cli
+from ifsbench.darshanreport import (
     DarshanReport, read_files_from_darshan, write_files_from_darshan
 )
+from ifsbench.files import ExperimentFiles
+from ifsbench.logging import debug, header
 
 
 @cli.command()
@@ -184,7 +184,3 @@ def unpack_experiment(ctx, input_dir, output_dir, verify_checksum, with_ifsdata,
         header('Reading %s...', summary_file)
         ExperimentFiles.from_tarball(summary_file, input_dir, output_dir, ifsdata_dir=ifsdata_dir,
                                      with_ifsdata=inplace_ifsdata, verify_checksum=verify_checksum)
-
-
-if __name__ == "__main__":
-    cli(obj={})  # pylint: disable=unexpected-keyword-arg,no-value-for-parameter

ifsbench/files.py

@@ -15,8 +15,8 @@
 import glob
 import yaml
 
-from .logging import header, success, warning
-from .util import execute, as_tuple
+from ifsbench.logging import header, success, warning
+from ifsbench.util import execute, as_tuple
 
 
 __all__ = ['InputFile', 'ExperimentFiles']

ifsbench/gribfile.py

@@ -14,7 +14,7 @@
 import pandas as pd
 import xarray as xr
 
-from .logging import error, warning
+from ifsbench.logging import error, warning
 
 
 CFGRIB_AVAILABLE = False

ifsbench/ifs.py

@@ -9,10 +9,10 @@
 from pathlib import Path
 from os import getenv
 
-from .arch import arch_registry, Arch
-from .drhook import DrHook
-from .logging import warning
-from .namelist import IFSNamelist
+from ifsbench.arch import arch_registry, Arch
+from ifsbench.drhook import DrHook
+from ifsbench.logging import warning
+from ifsbench.namelist import IFSNamelist
 
 # Note: all IFS subclasses registered in cycle_registry are also exported
 # at the end of this file

ifsbench/job.py

@@ -10,8 +10,9 @@
 """
 from abc import ABC
 from enum import Enum, auto
-from .logging import error
-from .util import classproperty
+
+from ifsbench.logging import error
+from ifsbench.util import classproperty
 
 
 __all__ = ['CpuConfiguration', 'CpuBinding', 'CpuDistribution', 'Job']

ifsbench/launcher.py

@@ -10,9 +10,9 @@
 """
 from abc import ABC, abstractmethod
 
-from .job import CpuBinding, CpuDistribution
-from .logging import debug, warning
-from .util import as_tuple
+from ifsbench.job import CpuBinding, CpuDistribution
+from ifsbench.logging import debug, warning
+from ifsbench.util import as_tuple
 
 
 class Launcher(ABC):

pyproject.toml

@@ -1,11 +1,62 @@
 # Make sure we use setuptools and have all required dependencies for that
 [build-system]
 requires = [
-  "setuptools >= 45",
+  "setuptools >= 61",
   "wheel",
   "setuptools_scm >= 6.2",
 ]
 build-backend = "setuptools.build_meta"
 
+[project]
+name = "ifsbench"
+authors = [
+  {name = "ECMWF", email = "[email protected]"},
+]
+description = "Toolbox for running, testing and benchmarking the IFS"
+requires-python = ">=3.8"
+license = {text = "Apache-2.0"}
+dynamic = ["version", "readme"]
+dependencies = [
+  "pandas",   # essential for benchmarking data
+  "pyyaml",   # essential for file handling
+  "pydantic", # essential for typing and configs
+  "click",    # essential for CLI scripts
+  "f90nml",   # essential for namelist handling
+  "xarray",   # essential for data handling
+]
+
+[project.optional-dependencies]
+tests = [
+  "pytest",
+  "pytest-cov",
+  "pylint",
+]
+
+grib = [
+  "cfgrib",
+  "eccodes",
+  "pygrib",
+]
+
+[project.scripts]
+  "ifs-bench.py" = "ifsbench.cli.pack:cli"
+  "nml-diff.py" = "ifsbench.cli.nml_diff:cli"
+
+[tool.setuptools]
+license-files = ["LICENSE", "CONTRIBUTORS.md"]
+
+[tool.setuptools.dynamic]
+readme = {file = ["README.md", "INSTALL.md"], content-type = "text/markdown"}
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = [
+  "ifsbench",
+]
+exclude = [
+  "tests",
+]
+namespaces = false
+
 # Enable SCM versioning
 [tool.setuptools_scm]

tests/test_cli.py

@@ -14,7 +14,7 @@
 from click.testing import CliRunner
 import pytest
 
-from ifsbench import cli, reference_options, run_options
+from ifsbench.cli.cli import cli, reference_options, run_options
 
 
 @pytest.fixture(scope='module', name='runner')