(misc) add bounds for `numpy` due to `pymatgen` bug in handling versi… #19

	name: Small Benchmarks

	on:
	push:
	paths:
	- 'pysipfenn/descriptorDefinitions/**'
	- '.github/workflows/benchmarks.yaml'
	workflow_dispatch:

	jobs:
	benchmark:
	strategy:
	matrix:
	python-version: ["3.9", "3.10", "3.11"]
	fail-fast: false
	runs-on: ubuntu-22.04
	steps:
	- uses: actions/checkout@v4

	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	cache: 'pip'
	cache-dependency-path: 'pyproject.toml'

	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	python -m pip install --upgrade setuptools
	python -m pip install wheel flask
	python -m pip install -e .

	- name: Benchmark KS2022
	run: python -c "from pysipfenn.descriptorDefinitions import KS2022; KS2022.profile(test='JVASP-10001', nRuns=100); KS2022.profile(test='diluteNiAlloy', nRuns=100)"

	- name: Benchmark Ward2017
	run: python -c "from pysipfenn.descriptorDefinitions import Ward2017; Ward2017.profile(test='JVASP-10001', nRuns=100); Ward2017.profile(test='diluteNiAlloy', nRuns=100)"

	- name: Benchmark KS2022 dilute featurizer
	run: python -c "from pysipfenn.descriptorDefinitions import KS2022_dilute; KS2022_dilute.profile(test='diluteNiAlloy', nRuns=250)"

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