SKL Begin DAG for SFX processing using PyAlgos peak finder, and exper…

…imental phasing

workflows/airflow/pyalgos_sfx_phasing.py

@@ -0,0 +1,53 @@
+"""SFX Processing DAG (W/ Experimental Phasing)
+
+Runs SFX processing, beginning with the PyAlgos peak finding algorithm.
+This workflow is used for data requiring experimental phasing. Do NOT use this
+DAG if you are using molecular replacement.
+
+Note:
+    The task_id MUST match the managed task name when defining DAGs - it is used
+    by the operator to properly launch it.
+
+    dag_id names must be unique, and they are not namespaced via folder
+    hierarchy. I.e. all DAGs on an Airflow instance must have unique ids. The
+    Airflow instance used by LUTE is currently shared by other software - DAG
+    IDs should always be prefixed with `lute_`. LUTE scripts should append this
+    internally, so a DAG "lute_test" can be triggered by asking for "test"
+"""
+
+from datetime import datetime
+import os
+from airflow import DAG
+from lute.operators.jidoperators import JIDSlurmOperator
+
+dag_id: str = f"lute_{os.path.splitext(os.path.basename(__file__))[0]}"
+description: str = "Run SFX processing using PyAlgos peak finding and experimental phasing"
+
+dag: DAG = DAG(
+    dag_id=dag_id,
+    start_date=datetime(2024, 3, 18),
+    schedule_interval=None,
+    description=description,
+)
+
+peak_finder: JIDSlurmOperator = JIDSlurmOperator(task_id="PeakFinderPyAlgos", dag=dag)
+
+indexer: JIDSlurmOperator = JIDSlurmOperator(max_cores=120, task_id="CrystFELIndexer", dag=dag)
+
+# Merge
+merger: JIDSlurmOperator = JIDSlurmOperator(max_cores=120, task_id="PartialatorMerger", dag=dag)
+
+# Figures of merit
+hkl_comparer: JIDSlurmOperator = JIDSlurmOperator(max_cores=8, task_id="HKLComparer", dag=dag)
+
+# HKL conversions
+hkl_manipulator: JIDSlurmOperator = JIDSlurmOperator(max_cores=8, task_id="HKLManipulator", dag=dag)
+
+# SHELX Tasks
+shelxc: JIDSlurmOperator = JIDSlurmOperator(max_cores=20, task_id="SHELXCRunner", dag=dag)
+
+
+peak_finder >> indexer >> merger >> hkl_manipulator >> shelxc
+merger >> hkl_comparer
+
+# Run summaries