diff --git a/msibi/utils/exceptions.py b/msibi/utils/exceptions.py deleted file mode 100644 index f27cf2a..0000000 --- a/msibi/utils/exceptions.py +++ /dev/null @@ -1,10 +0,0 @@ -SUPPORTED_ENGINES = ["hoomd"] - -class UnsupportedEngine(Exception): - def __init__(self, engine): - message = ( - 'Unsupported engine: "{0}". Supported engines are: {1}'.format( - engine, ", ".join(SUPPORTED_ENGINES) - ) - ) - super(UnsupportedEngine, self).__init__(message) diff --git a/msibi/utils/hoomd_run_template.py b/msibi/utils/hoomd_run_template.py deleted file mode 100755 index 9527985..0000000 --- a/msibi/utils/hoomd_run_template.py +++ /dev/null @@ -1,53 +0,0 @@ -HOOMD3_HEADER = """ -import hoomd - -device = hoomd.device.auto_select() -sim = hoomd.Simulation(device=device) -sim.create_state_from_snapshot({0}) -nl = {1}() -integrator = hoomd.md.Integrator(dt={2}) -method_kwargs = {3} -method = {method}( - kT={4}, - filter=hoomd.filter.All(), - **method_kwargs -) -integrator.methods.append(method) - -sim.operations.integrator = integrator -sim.state.thermalize_particle_momenta(filter=hoomd.filter.All(), kT={4}) -""" - -HOOMD3_TEMPLATE = """ - -""" - -HOOMD2_HEADER = """ -import hoomd -import hoomd.md -from hoomd.init import read_gsd - -hoomd.context.initialize("") -system = read_gsd("{0}", frame=-1, time_step=0) - -nl = {1}() -nl.reset_exclusions(exclusions={2}) -""" - -HOOMD_TEMPLATE = """ -_all = hoomd.group.all() -hoomd.md.integrate.mode_standard({dt}) -integrator_kwargs = {integrator_kwargs} -integrator = {integrator}(group=_all, **integrator_kwargs) - - -hoomd.dump.gsd( - filename="query.gsd", - group=_all, - period={gsd_period}, - overwrite=True, - dynamic=["momentum"] - ) - -hoomd.run({n_steps}) -"""