PanDDA2 for XChem/OpenBind (#330)

Author: rowanwalker96

setup.py

@@ -77,6 +77,9 @@
     "mosflm_strategy = dlstbx.wrapper.mosflm_strategy:MosflmStrategyWrapper",
     "mr_predict = dlstbx.wrapper.mr_predict:MRPredictWrapper",
     "mrbump = dlstbx.wrapper.mrbump:MrBUMPWrapper",
+    "pandda_xchem = dlstbx.wrapper.pandda_xchem:PanDDAWrapper",
+    "pandda_post = dlstbx.wrapper.pandda_post:PanDDApostWrapper",
+    "pandda_rhofit = dlstbx.wrapper.pandda_rhofit:PanDDARhofitWrapper",
     "phaser_ellg  = dlstbx.wrapper.phaser_ellg:PhasereLLGWrapper",
     "rlv = dlstbx.wrapper.rlv:RLVWrapper",
     "scaleit = dlstbx.wrapper.scaleit:ScaleitWrapper",
@@ -116,6 +119,7 @@
     "DLSPerImageAnalysis = dlstbx.services.per_image_analysis:DLSPerImageAnalysis",
     "DLSReverseBridge = dlstbx.services.bridge_reverse:DLSReverseBridge",
     "DLSTrigger = dlstbx.services.trigger:DLSTrigger",
+    "DLSTriggerXChem = dlstbx.services.trigger_xchem:DLSTriggerXChem",
     "DLSValidation = dlstbx.services.validation:DLSValidation",
     "DLSXRayCentering = dlstbx.services.xray_centering:DLSXRayCentering",
     "CloudStats = dlstbx.services.cloudstats:CloudStats",

src/dlstbx/services/cluster.py

@@ -41,6 +41,7 @@ class JobSubmissionParameters(pydantic.BaseModel):
     qsub_submission_parameters: Optional[str] = (
         None  # temporary support for legacy recipes
     )
+    array: Optional[str] = None
 
 
 class JobSubmissionValidationError(ValueError):
@@ -106,6 +107,7 @@ def submit_to_slurm(
         "partition": params.partition,
         "qos": params.qos,
         "tasks": params.tasks,
+        "array": params.array,
     }
     if params.min_memory_per_cpu:
         jdm_params["memory_per_cpu"] = slurm.models.Uint64NoVal(