requirements_bss.txt

# BioSimSpace requirements. These aren't needed by Sire, but allow it to be
# built in a self-consistent way, i.e. so BioSimSpace can be installed on top
# of it. These will be added to the "host" section of Sire's requirements,
# hence Sire will be built in an environment in which they are already
# installed.

# Optional packages: These packages aren't required by BioSimSpace, but are
# commonly installed by users alongside it. Adding them here allows a
# user to create environments with and without these packages installed.

openmmtools >= 0.21.5

# Both ambertools and gromacs aren't available on Windows.
# The arm64 gromacs package is current broken.
ambertools >= 22 ; sys_platform != "win32"
gromacs ; sys_platform != "win32" and platform_machine != "arm64"

# kartograf on Windows pulls in an openfe that has an old / incompatble
# ambertools
kartograf >= 1.0.0 ; sys_platform != "win32"

# The following are actual BioSimSpace run-time requirements. Please update
# this list as new requirements are added.
configargparse
ipywidgets
kcombu_bss
lomap2
nglview
openff-interchange-base
openff-toolkit-base
parmed
py3dmol
pydot
pygtail
pyyaml

# The below are packages that aren't available on all
# platforms/OSs and so need to be conditionally included

alchemlyb ; platform_machine != "aarch64"  # Needs pymbar, not on Linux/aarch64

mdtraj ; platform_machine != "aarch64"       # not on Linux/aarch64

mdanalysis ; platform_machine != "aarch64"   # not on Linux/aarch64