feat: Vultr bare-metal cost calculation with provider/machine-type overrides

dft_organizer/cli/report_aiida_cli.py

@@ -4,52 +4,74 @@
 
 @click.command()
 @click.option(
-    "--label",
-    type=str,
-    default=None,
-    help="Filter by calculation label (exact match)."
+    "--label", type=str, default=None, help="Filter by calculation label (exact match)."
 )
 @click.option(
     "--output-dir",
     default="/tmp",
     type=click.Path(file_okay=False),
     show_default=True,
-    help="Directory where reports will be saved."
+    help="Directory where reports will be saved.",
 )
 @click.option(
     "--from-date",
     type=str,
     default=None,
     metavar="YYYY-MM-DD",
-    help="Only include calculations created on or after this date."
+    help="Only include calculations created on or after this date.",
 )
 @click.option(
     "--to-date",
     type=str,
     default=None,
     metavar="YYYY-MM-DD",
-    help="Only include calculations created on or before this date."
+    help="Only include calculations created on or before this date.",
 )
 @click.option(
     "--skip-errors",
     is_flag=True,
     default=False,
-    help="Skip calculations that finished with errors (exit_status != 0)."
+    help="Skip calculations that finished with errors (exit_status != 0).",
+)
+@click.option(
+    "--provider",
+    type=click.Choice(["hetzner", "vultr_usa"], case_sensitive=False),
+    default=None,
+    help="Override cloud provider for cost calculation (default: auto-detect from computer name).",
+)
+@click.option(
+    "--engine",
+    type=click.Choice(["crystal", "fleur"], case_sensitive=False),
+    default=None,
+    help="Filter by calculation engine (crystal/fleur). Skips expensive FLEUR enrichment when filtering to crystal only.",
+)
+@click.option(
+    "--machine-type",
+    type=str,
+    default=None,
+    help="Override machine type (cloud plan, e.g. vbm-24c-256gb-amd) for cost calculation. "
+    "Default: read from /etc/yascheduler/yascheduler.conf.",
 )
-def cli(label, output_dir, from_date, to_date, skip_errors):
+def cli(
+    label, output_dir, from_date, to_date, skip_errors, provider, engine, machine_type
+):
     """
     Generate summary CSV, JSON, and error report from AiiDA database.
 
     Queries AiiDA CalcJobNodes and produces a report with uuid, label,
-    engine, formula, space group, cost, exit status, and other metadata.
-    No archives are created — this is a reporting-only command.
+    engine, formula, space group, cost (with currency, EUR/USD), exit
+    status, and other metadata. No archives are created — this is a
+    reporting-only command.
     """
     generate_aiida_reports(
         label=label,
         from_date=from_date,
         to_date=to_date,
         skip_errors=skip_errors,
         output_dir=output_dir,
+        provider=provider,
+        engine=engine,
+        machine_type=machine_type,
     )
 
 

dft_organizer/cli/report_cli.py

@@ -35,8 +35,28 @@
     metavar="YYYY-MM-DD",
     help="Only include calculations modified on or after this date.",
 )
-
-def cli(path: str, aiida: bool, skip_errors: bool, output_dir: str | None, from_date: str | None) -> None:
+@click.option(
+    "--provider",
+    type=click.Choice(["hetzner", "vultr_usa"], case_sensitive=False),
+    default=None,
+    help="Override cloud provider for cost calculation (default: auto-detect from computer name).",
+)
+@click.option(
+    "--machine-type",
+    type=str,
+    default=None,
+    help="Override machine type (cloud plan, e.g. vbm-24c-256gb-amd) for cost calculation. "
+    "Default: read from /etc/yascheduler/yascheduler.conf.",
+)
+def cli(
+    path: str,
+    aiida: bool,
+    skip_errors: bool,
+    output_dir: str | None,
+    from_date: str | None,
+    provider: str | None,
+    machine_type: str | None,
+) -> None:
     """
     Generate summary CSV and error reports without archiving.
     """
@@ -46,6 +66,8 @@ def cli(path: str, aiida: bool, skip_errors: bool, output_dir: str | None, from_
         skip_errors=skip_errors,
         output_dir=Path(output_dir) if output_dir else None,
         from_date=from_date,
+        provider=provider,
+        machine_type=machine_type,
     )