mispr.lammps.tests package¶
Submodules¶
mispr.lammps.tests.antechamber module¶
mispr.lammps.tests.base_test module¶
- class mispr.lammps.tests.base_test.PrintFW(*args, **kwargs)[source]¶
Bases:
FiretaskBaseFiretask for confirming that modspec works as intended in ProcessPrmtop firetask
- run_task(fw_spec)[source]¶
This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.
- Parameters:¶
- fw_spec : dict¶
A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.
- Returns:¶
(FWAction)
mispr.lammps.tests.control module¶
mispr.lammps.tests.custom_data_workflow module¶
mispr.lammps.tests.data module¶
- class mispr.lammps.tests.data.PrintFW(*args, **kwargs)[source]¶
Bases:
FiretaskBaseFiretask for confirming that modspec works as intended in ProcessPrmtop firetask
- run_task(fw_spec)[source]¶
This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.
- Parameters:¶
- fw_spec : dict¶
A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.
- Returns:¶
(FWAction)
mispr.lammps.tests.electrolyte_wf module¶
mispr.lammps.tests.esp_to_ff_dict_custom module¶
- class mispr.lammps.tests.esp_to_ff_dict_custom.PrintFW(*args, **kwargs)[source]¶
Bases:
FiretaskBaseFiretask for confirming that modspec works as intended in ProcessPrmtop firetask
- run_task(fw_spec)[source]¶
This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.
- Parameters:¶
- fw_spec : dict¶
A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.
- Returns:¶
(FWAction)
mispr.lammps.tests.esp_to_ff_dict_function module¶
- class mispr.lammps.tests.esp_to_ff_dict_function.PrintFW(*args, **kwargs)[source]¶
Bases:
FiretaskBaseFiretask for confirming that modspec works as intended in ProcessPrmtop firetask
- run_task(fw_spec)[source]¶
This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.
- Parameters:¶
- fw_spec : dict¶
A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.
- Returns:¶
(FWAction)
mispr.lammps.tests.liquid_wf_local module¶
mispr.lammps.tests.parmchk module¶
mispr.lammps.tests.prmtop module¶
- class mispr.lammps.tests.prmtop.PrintFW(*args, **kwargs)[source]¶
Bases:
FiretaskBaseFiretask for confirming that modspec works as intended in ProcessPrmtop firetask
- run_task(fw_spec)[source]¶
This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.
- Parameters:¶
- fw_spec : dict¶
A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.
- Returns:¶
(FWAction)