extra inputs and output for psi4

MolSSI · Oct 31, 2023 · 9e7178b · 9e7178b
1 parent 7cad296
commit 9e7178b
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Showing 2 changed files with 9 additions and 3 deletions.
diff --git a/qcengine/programs/psi4.py b/qcengine/programs/psi4.py
@@ -250,12 +250,18 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
  ]
  if config.scratch_messy:
  run_cmd.append("--messy")
- input_files = {"data.msgpack": input_model.serialize("msgpack-ext")}
+ extra_infiles = input_model.extras.get("extra_infiles", {})
+ extra_outfiles = input_model.extras.get("extra_outfiles", [])
+ input_files = {"data.msgpack": input_model.serialize("msgpack-ext"), **extra_infiles}
+ output_files = ["data.msgpack", *extra_outfiles]
  success, output = execute(
- run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
+ run_cmd, input_files, output_files, as_binary=["data.msgpack"], scratch_directory=tmpdir
  )
  if success:
  output_data = deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext")
+ for k, v in output["outfiles"].items():
+ if k != "data.msgpack" and v is not None:
+ output_data["native_files"][k] = v
  else:
  output_data = input_model.dict()
 

diff --git a/qcengine/programs/tests/test_canonical_fields.py b/qcengine/programs/tests/test_canonical_fields.py
@@ -95,6 +95,6 @@ def test_protocol_native(program, model, keywords, native):
  assert re.search(
  input_ref[program], ret.native_files["input"]
  ), f"Input file pattern not found: {input_ref[program]}"
- if native == "all" and program != "psi4": # allow psi4 once native_files PR merged
+ if native == "all":
  fl, snip = all_ref[program]
  assert re.search(snip, ret.native_files[fl]), f"Ancillary file pattern not found in {fl}: {snip}"