cassandra-gcmc-adsorption is outdated

mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

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cassandra-gcmc-adsorption is outdated #32

Closed umesh-timalsina closed 3 years ago

umesh-timalsina commented 3 years ago

     26         system = mc.System(box_list, species_list)
---> 27         moves = mc.Moves('gcmc', species_list)
     28 
     29         mc.run(
AttributeError: module 'mosdef_cassandra' has no attribute 'Moves'
AttributeError: module 'mosdef_cassandra' has no attribute 'Moves'

rsdefever commented 3 years ago

Need to update the example to work with the API changes in MoSDeF Cassandra. Things that come to mind quickly:

Add units
Moves -> MoveSet
Use CIF reader from mbuild
Use analysis module of MoSDeF Cassandra
Update instructions for conda environment
Add note that this is only supported on Linux/MacOS
Add example of using docker image (create MoSDeF Cassandra docker image)