Add vasp_snake/src/report_status.py

Author: singularitti

vasp_snake/src/report_status.py

@@ -0,0 +1,62 @@
+import json
+import os
+
+import click
+
+try:
+    import yaml
+except ImportError:
+    yaml = None
+
+from ..src.force import parse_forces_and_check_zero
+
+
+@click.command()
+@click.option(
+    "--format",
+    "out_format",
+    type=click.Choice(["json", "yaml"], case_sensitive=False),
+    default="json",
+    help="Output format (json or yaml)",
+)
+@click.option("--folders", default=".", help="Root directory containing folders")
+def main(out_format, folders):
+    status = {}
+    folders_list = [
+        d
+        for d in os.listdir(folders)
+        if os.path.isdir(os.path.join(folders, d)) and not d.startswith(".")
+    ]
+    for folder in sorted(folders_list):
+        outcar = os.path.join(folders, folder, "OUTCAR")
+        if not os.path.exists(outcar):
+            status[folder] = {"status": "not_run", "reason": "OUTCAR missing"}
+        else:
+            forces_sum, close = parse_forces_and_check_zero(outcar)
+            if close is None:
+                status[folder] = {
+                    "status": "not_converged",
+                    "reason": "No force block found",
+                }
+            elif close:
+                status[folder] = {
+                    "status": "done",
+                    "forces_sum": [float(f) for f in forces_sum],
+                }
+            else:
+                status[folder] = {
+                    "status": "not_converged",
+                    "forces_sum": [float(f) for f in forces_sum],
+                }
+
+    if out_format == "json":
+        print(json.dumps(status, indent=2))
+    elif out_format == "yaml":
+        if yaml is None:
+            print("pyyaml not installed. Please install pyyaml.")
+            exit(1)
+        print(yaml.dump(status, sort_keys=False))
+
+
+if __name__ == "__main__":
+    main()