Changes Project to Poetry

.github/workflows/python-tests.yml

@@ -23,8 +23,8 @@ jobs:
         python-version: "3.8"
     - name: Install dependencies
       run: |
-        python -m pip install --upgrade pip pipenv
-        if [ -f Pipfile ]; then pipenv install; fi
+        python -m pip install --upgrade pip poetry;
+        [ -f pyproject.toml ] && poetry install;
     - name: Test with unittest
       run: |
-        pipenv run python -m unittest -v
+        poetry run python -m unittest -v

.gitignore

@@ -16,3 +16,5 @@ simfiles/*
 *.pkl
 
 *.xyz
+
+dist/

diceplayer/player.py

@@ -59,7 +59,7 @@ class Player:
             "==========================================================================================\n"
         )
 
-        for cycle in range(self.initial_cycle, self.initial_cycle + self.config.maxcyc + 1):
+        for cycle in range(self.initial_cycle, self.initial_cycle + self.config.maxcyc):
 
             logger.info(
                 f"------------------------------------------------------------------------------------------\n"

poetry.lock

@@ -85,6 +85,43 @@ files = [
 [package.extras]
 toml = ["tomli"]
 
+[[package]]
+name = "dacite"
+version = "1.8.1"
+description = "Simple creation of data classes from dictionaries."
+category = "main"
+optional = false
+python-versions = ">=3.6"
+files = [
+    {file = "dacite-1.8.1-py3-none-any.whl", hash = "sha256:cc31ad6fdea1f49962ea42db9421772afe01ac5442380d9a99fcf3d188c61afe"},
+]
+
+[package.extras]
+dev = ["black", "coveralls", "mypy", "pre-commit", "pylint", "pytest (>=5)", "pytest-benchmark", "pytest-cov"]
+
+[[package]]
+name = "nptyping"
+version = "2.5.0"
+description = "Type hints for NumPy."
+category = "main"
+optional = false
+python-versions = ">=3.7"
+files = [
+    {file = "nptyping-2.5.0-py3-none-any.whl", hash = "sha256:764e51836faae33a7ae2e928af574cfb701355647accadcc89f2ad793630b7c8"},
+    {file = "nptyping-2.5.0.tar.gz", hash = "sha256:e3d35b53af967e6fb407c3016ff9abae954d3a0568f7cc13a461084224e8e20a"},
+]
+
+[package.dependencies]
+numpy = {version = ">=1.20.0,<2.0.0", markers = "python_version >= \"3.8\""}
+typing-extensions = {version = ">=4.0.0,<5.0.0", markers = "python_version < \"3.10\""}
+
+[package.extras]
+build = ["invoke (>=1.6.0)", "pip-tools (>=6.5.0)"]
+complete = ["pandas", "pandas-stubs-fork"]
+dev = ["autoflake", "beartype (<0.10.0)", "beartype (>=0.10.0)", "black", "codecov (>=2.1.0)", "coverage", "feedparser", "invoke (>=1.6.0)", "isort", "mypy", "pandas", "pandas-stubs-fork", "pip-tools (>=6.5.0)", "pylint", "pyright", "setuptools", "typeguard", "wheel"]
+pandas = ["pandas", "pandas-stubs-fork"]
+qa = ["autoflake", "beartype (<0.10.0)", "beartype (>=0.10.0)", "black", "codecov (>=2.1.0)", "coverage", "feedparser", "isort", "mypy", "pylint", "pyright", "setuptools", "typeguard", "wheel"]
+
 [[package]]
 name = "numpy"
 version = "1.24.3"
@@ -258,7 +295,19 @@ files = [
 [package.extras]
 test = ["pytest"]
 
+[[package]]
+name = "typing-extensions"
+version = "4.6.3"
+description = "Backported and Experimental Type Hints for Python 3.7+"
+category = "main"
+optional = false
+python-versions = ">=3.7"
+files = [
+    {file = "typing_extensions-4.6.3-py3-none-any.whl", hash = "sha256:88a4153d8505aabbb4e13aacb7c486c2b4a33ca3b3f807914a9b4c844c471c26"},
+    {file = "typing_extensions-4.6.3.tar.gz", hash = "sha256:d91d5919357fe7f681a9f2b5b4cb2a5f1ef0a1e9f59c4d8ff0d3491e05c0ffd5"},
+]
+
 [metadata]
 lock-version = "2.0"
 python-versions = "^3.8"
-content-hash = "9d6162d0b954236bf441f7fdd3b4b56e47865eb3c11fbd37fda44c30042a68cb"
+content-hash = "5767445dc10a28eeb01ba23bfbf781b68d8c158df80be696d53cb0c962d409ab"

pyproject.toml

@@ -12,6 +12,8 @@ numpy = "^1.24.3"
 argparse = "^1.4.0"
 setproctitle = "^1.3.2"
 pyyaml = "^6.0"
+dacite = "^1.8.1"
+nptyping = "^2.5.0"
 
 
 [tool.poetry.group.dev.dependencies]

tests/test_player.py

@@ -335,16 +335,6 @@ class TestPlayer(unittest.TestCase):
 
         player.dice_interface.start.assert_called_once()
 
-    # @mock.patch("builtins.open", mock_open)
-    # def test_gaussian_start(self):
-    #     player = Player("control.test.yml")
-    #     player.gaussian_interface = mock.MagicMock()
-    #     player.gaussian_interface.start = mock.MagicMock()
-    #
-    #     player.gaussian_start(1)
-    #
-    #     player.gaussian_interface.start.assert_called_once()
-
 
 if __name__ == '__main__':
     unittest.main()