Convert pyproject to poetry format

pyproject.toml

@@ -1,16 +1,16 @@
-[build-system]
-# build the package with [flit](https://flit.readthedocs.io)
-requires = ["flit_core >=3.4,<4"]
-build-backend = "flit_core.buildapi"
-
-[project]
-# See https://www.python.org/dev/peps/pep-0621/
+[tool.poetry]
 name = "aiida-mlip"
-dynamic = ["version"]  # read from aiida_mlip/__init__.py
+version = "0.1.0a0"
 description = "machine learning interatomic potentials aiida plugin"
-authors = [{name = "Federica Zanca, Elliott Kasoar, Jacob Wilkins, Alin M. Elena"}]
+authors = [
+    "Federica Zanca",
+    "Elliott Kasoar",
+    "Jacob Wilkins",
+    "Alin M. Elena",
+]
+license = "LICENSE"
 readme = "README.md"
-license = {file = "LICENSE"}
+packages = [{include = "aiida_mlip"}]
 classifiers = [
     "Programming Language :: Python",
     "Intended Audience :: Science/Research",
@@ -20,50 +20,58 @@ classifiers = [
     "Framework :: AiiDA"
 ]
 keywords = ["aiida", "plugin"]
-requires-python = ">=3.9"
-dependencies = [
-    "aiida-core>=2.5,<3",
-    "voluptuous"
-]
+repository = "https://github.com/stfc/aiida-mlip/"
+documentation = "https://stfc.github.io/aiida-mlip/"
+
+[tool.poetry.urls]
+"Source" = "https://github.com/aiidateam/aiida-mlip"
+
+[tool.poetry.dependencies]
+python = "^3.9"
+aiida-core = "^2.5"
+voluptuous = "^0.14"
+
+[tool.poetry.group.dev.dependencies]
+coverage = {extras = ["toml"], version = ">=5.5"}
+pgtest = "^1.3.1"
+pytest = "^6.0"
+pytest-cov = "^4.1.0"
+wheel = "^0.31"
+
+[tool.poetry.group.pre-commit]
+optional = true
+[tool.poetry.group.pre-commit.dependencies]
+black = "^24.1.1"
+pre-commit = "^3.6.0"
+pylint = "^2.15.10"
+
+[tool.poetry.group.docs]
+optional = true
+[tool.poetry.group.docs.dependencies]
+furo = "^2024.1.29"
+markupsafe = "<2.1"
+sphinx = "^7.2.6"
+sphinxcontrib-contentui = "^0.2.5"
+sphinxcontrib-details-directive = "^0.1"
 
-[project.urls]
-Source = "https://github.com/aiidateam/aiida-mlip"
+[build-system]
+requires = ["poetry-core"]
+build-backend = "poetry.core.masonry.api"
 
-[project.optional-dependencies]
-testing = [
-    "pgtest~=1.3.1",
-    "wheel~=0.31",
-    "coverage[toml]",
-    "pytest~=6.0",
-    "pytest-cov"
-]
-pre-commit = [
-    "pre-commit~=2.2",
-    "pylint~=2.15.10"
-]
-docs = [
-    "sphinx",
-    "sphinxcontrib-contentui",
-    "sphinxcontrib-details-directive",
-    "furo",
-    "markupsafe<2.1"
-]
+[tool.poetry.plugins] # Optional super table
 
-[project.entry-points."aiida.data"]
+[tool.poetry.plugins."aiida.data"]
 "mlip" = "aiida_mlip.data:DiffParameters"
 
-[project.entry-points."aiida.calculations"]
+[tool.poetry.plugins."aiida.calculations"]
 "mlip" = "aiida_mlip.calculations:DiffCalculation"
 
-[project.entry-points."aiida.parsers"]
+[tool.poetry.plugins."aiida.parsers"]
 "mlip" = "aiida_mlip.parsers:DiffParser"
 
-[project.entry-points."aiida.cmdline.data"]
+[tool.poetry.plugins."aiida.cmdline.data"]
 "mlip" = "aiida_mlip.cli:data_cli"
 
-[tool.flit.module]
-name = "aiida_mlip"
-
 [tool.pylint.format]
 max-line-length = 125
 
@@ -104,7 +112,7 @@ envlist = py38
 [testenv]
 usedevelop=True
 
-[testenv:py{37,38,39,310}]
+[testenv:py{38,39,310}]
 description = Run the test suite against a python version
 extras = testing
 commands = pytest {posargs}