Use pyproject.toml and fix on newer Python

README.md

@@ -17,10 +17,10 @@ various environments using containers and perform compilation, run, regression,
 
 ```bash
 # regular install
-python setup.py install
+pip install .
 
 # for development install
-python setup.py develop
+pip install --editable .
 ```
 
 ## Configuration

pyproject.toml

@@ -0,0 +1,33 @@
+[build-system]
+requires = ["setuptools >= 61.0"]
+build-backend = "setuptools.build_meta"
+
+
+[project]
+name = "lammps_testing"
+version = "1.0.1"
+description = "Utilities to run LAMMPS tests"
+authors = [
+  {name = "Richard Berger", email = "[email protected]"}
+]
+license = {text = "GPL"}
+dependencies = [
+ "nose",
+ "gcovr",
+ "termcolor",
+ "matplotlib",
+ "pyyaml",
+ "Jinja2",
+ "coverage"
+]
+
+[project.urls]
+Homepage = "https://github.com/lammps/lammps-testing"
+Repository = "https://github.com/lammps/lammps-testing.git"
+
+[project.scripts]
+lammps_run_tests = "lammps_testing.run_tests:main"
+lammps_generate_regression_xml  = "lammps_testing.generate_regression_xml:main"
+lammps_regression_tests = "lammps_testing.regression:main"
+lammps_test = "lammps_testing.lammps_test:main"
+lammps_run_regression_test = "lammps_testing.run_regression_test:main"

lammps_testing/lammps_test.py → src/lammps_testing/lammps_test.py

@@ -1,25 +1,24 @@
-#!/usr/bin/python
 import argparse
 import glob
 import os
 import re
 import sys
 
-from .common import logger, Settings, get_containers, get_configurations, get_container
-from .tests import RunTest, RegressionTest, UnitTest
-
-from .commands.env import init_command as init_env_command
-from .commands.config import init_command as init_config_command
-from .commands.build import init_command as init_build_command
-from .commands.compile import init_command as init_compile_command
-from .commands.runtest import init_command as init_runtest_command
-from .commands.unit import init_command as init_unit_command
-from .commands.reg import init_command as init_reg_command
-
-from .commands.build import build_status
-from .commands.runtest import run_status
-from .commands.unit import unittest_status
-from .commands.reg import reg_status
+from lammps_testing.common import logger, Settings, get_containers, get_configurations, get_container
+from lammps_testing.tests import RunTest, RegressionTest, UnitTest
+
+from lammps_testing.commands.env import init_command as init_env_command
+from lammps_testing.commands.config import init_command as init_config_command
+from lammps_testing.commands.build import init_command as init_build_command
+from lammps_testing.commands.compile import init_command as init_compile_command
+from lammps_testing.commands.runtest import init_command as init_runtest_command
+from lammps_testing.commands.unit import init_command as init_unit_command
+from lammps_testing.commands.reg import init_command as init_reg_command
+
+from lammps_testing.commands.build import build_status
+from lammps_testing.commands.runtest import run_status
+from lammps_testing.commands.unit import unittest_status
+from lammps_testing.commands.reg import reg_status
 
 def status(args, settings):
     args.config = ["ALL"]

lammps_testing/regression_testing.py → src/lammps_testing/regression_testing.py

@@ -5,7 +5,7 @@
 import shutil
 from datetime import datetime
 
-from .formats import LammpsLog
+from lammps_testing.formats import LammpsLog
 
 
 def L1_norm(seq):

lammps_testing/run_regression_test.py → src/lammps_testing/run_regression_test.py

@@ -2,8 +2,8 @@
 import os
 import sys
 import argparse
-from .common import Settings, LocalRunner, MPIRunner
-from .regression_testing import RegressionTest
+from lammps_testing.common import Settings, LocalRunner, MPIRunner
+from lammps_testing.regression_testing import RegressionTest
 
 def regression(args, settings):
     test_directory = os.path.realpath(os.path.dirname(args.input_script))

lammps_testing/run_tests.py → src/lammps_testing/run_tests.py

@@ -1,4 +1,3 @@
-#!/bin/env python
 from __future__ import print_function
 import os
 import nose
@@ -8,10 +7,6 @@
 import glob
 from multiprocessing import Pool
 
-__author__ = 'Richard Berger'
-__email__ = "[email protected]"
-
-
 def load_tests(filename):
     print("Loading tests from %s..." % filename)
     tests = []

lammps_testing/testrunner.py → src/lammps_testing/testrunner.py

@@ -1,7 +1,5 @@
 # LAMMPS regression test driver using Python's unittest
 from __future__ import print_function
-__author__ = 'Richard Berger'
-__email__ = "[email protected]"
 
 import unittest
 import os