diff --git a/openfecli/commands/input.yaml b/openfecli/commands/input.yaml deleted file mode 100644 index 50ec206cd..000000000 --- a/openfecli/commands/input.yaml +++ /dev/null @@ -1,43 +0,0 @@ -# things behind a "method" key have to match up to a known thing in openfe - -network: - method: plan_radial_network - scorer: default_lomap_score - -# Question: -# use settings here, to match Protocol - -mappers: - - method: LomapAtomMapper - settings: - timeout: 60 - - method: LomapAtomMapper - settings: - timeout: 120 - -# OR not nesting settings, anything without the "method" key gets put into kwargs - -mappers: - - method: LomapAtomMapper - timeout: 60 - - method: LomapAtomMapper - timeout: 120 - - -# Question: -# is mapper*s* always a list and mapper always a single item -# or do we allow mapper to define either a list or single item behind it? - -mapper: - method: LomapAtomMapper - settings: - timeout: 120 - - -protocol: - method: OpenMM_RFE - settings: - alchemical_sampler_settings: - n_repeats: 5 - simulation_settings: - production_length: 11 ns