numpy
MDAnalysis
biopython>=1.86
pandas>=2.2.2
requests>=2.32.3
OpenMM>=8.3.0
scipy>=1.11.4
freesasa>=2.2.0
netCDF4>=1.7.1
rich>=13.9.2
plotly>=5.20.0
ipywidgets>=8.1.0
zstandard>=0.25.0
pennylane==0.44.0
pennylane_lightning==0.44.0
pennylane_lightning_gpu==0.44.0
reportlab
pyyaml
seaborn>=0.13.2
pillow
pymol-open-source
psutil
pennylane-qiskit
gast>=0.7.0

[dev]
pytest>=7.4.0
pytest-cov>=4.1.0
pytest-mock>=3.11.1
pytest-timeout>=2.1.0
pytest-xdist>=3.3.1
pytest-benchmark>=4.0.0
responses>=0.23.0
freezegun>=1.2.0
faker>=19.0.0
black>=23.7.0
flake8>=6.1.0
mypy>=1.5.0
pylint>=2.17.0
isort>=5.12.0
sphinx>=7.1.0
sphinx-rtd-theme>=1.3.0
ipython>=8.14.0
ipdb>=0.13.13
pre-commit>=3.3.0
memory-profiler>=0.61.0
line-profiler>=4.0.0
