Clearer error handling (#1104)

Co-authored-by: deepsource-autofix[bot] <62050782+deepsource-autofix[bot]@users.noreply.github.com>

CHANGELOG.md

@@ -4,6 +4,12 @@ All notable changes to this project will be documented in this file.
 
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [0.3.11]
+
+## Changed
+
+- Improved error handling
+
 ## [0.3.10]
 
 ### Changed

src/quacc/calculators/vasp.py

@@ -251,7 +251,7 @@ def _manage_environment(self) -> str:
  if SETTINGS.VASP_VDW:
  os.environ["ASE_VASP_VDW"] = str(SETTINGS.VASP_VDW)
  if self.user_calc_params.get("luse_vdw") and "ASE_VASP_VDW" not in os.environ:
- raise EnvironmentError(
+ raise OSError(
  "VASP_VDW setting was not provided, yet you requested a vdW functional."
  )
 

src/quacc/recipes/dftb/core.py

@@ -195,13 +195,13 @@ def _base_job(
 
  if SETTINGS.CHECK_CONVERGENCE:
  if check_logfile(LOG_FILE, "SCC is NOT converged"):
- msg = "SCC is not converged"
- raise ValueError(msg)
+ msg = f"SCC is not converged in {LOG_FILE}"
+ raise RuntimeError(msg)
  if flags.get("Driver_") == "GeometryOptimization" and not check_logfile(
  LOG_FILE, "Geometry converged"
  ):
- msg = "Geometry did not converge"
- raise ValueError(msg)
+ msg = f"Geometry optimization did not complete in {LOG_FILE}"
+ raise RuntimeError(msg)
 
  return summarize_run(
  final_atoms,

src/quacc/recipes/gulp/core.py

@@ -248,7 +248,7 @@ def _base_job(
  and not final_atoms.calc.get_opt_state()
  ):
  msg = "Optimization did not converge."
- raise ValueError(msg)
+ raise RuntimeError(msg)
 
  return summarize_run(
  final_atoms,

src/quacc/runners/calc.py

@@ -66,7 +66,11 @@ def run_calc(
  atoms, tmpdir, job_results_dir = _calc_setup(atoms, copy_files=copy_files)
 
  # Run calculation via get_potential_energy()
- atoms.get_potential_energy()
+ try:
+ atoms.get_potential_energy()
+ except Exception:
+ msg = f"Calculation failed. Check the logfiles at {Path.cwd()}"
+ raise RuntimeError(msg)
 
  # Most ASE calculators do not update the atoms object in-place with a call
  # to .get_potential_energy(), which is important if an internal optimizer is
@@ -168,7 +172,11 @@ def run_ase_opt(
 
  # Run calculation
  with traj, optimizer(atoms, **optimizer_kwargs) as dyn:
- dyn.run(fmax=fmax, steps=max_steps, **run_kwargs)
+ try:
+ dyn.run(fmax=fmax, steps=max_steps, **run_kwargs)
+ except Exception:
+ msg = f"Calculation failed. Check the logfiles at {Path.cwd()}"
+ raise RuntimeError(msg)
 
  # Store the trajectory atoms
  dyn.traj_atoms = read(traj_filename, index=":")
@@ -214,7 +222,13 @@ def run_ase_vib(
 
  # Run calculation
  vib = Vibrations(atoms, name=str(tmpdir / "vib"), **vib_kwargs)
- vib.run()
+ try:
+ vib.run()
+ except Exception:
+ msg = f"Calculation failed. Check the logfiles at {Path.cwd()}"
+ raise RuntimeError(msg)
+
+ # Summarize run
  vib.summary(log=str(tmpdir / "vib_summary.log"))
 
  # Perform cleanup operations

src/quacc/schemas/ase.py

@@ -163,8 +163,8 @@ def summarize_opt_run(
  # Check convergence
  is_converged = dyn.converged()
  if check_convergence and not is_converged:
- msg = "Optimization did not converge."
- raise ValueError(msg)
+ msg = f"Optimization did not converge. Refer to {Path.cwd()}"
+ raise RuntimeError(msg)
 
  # Get trajectory
  if not trajectory:

src/quacc/schemas/cclib.py

@@ -111,8 +111,8 @@ def cclib_summarize_run(
  metadata = attributes["metadata"]
 
  if check_convergence and attributes.get("optdone") is False:
- msg = "Optimization not complete."
- raise ValueError(msg)
+ msg = f"Optimization not complete. Refer to {dir_path}"
+ raise RuntimeError(msg)
 
  # Now we construct the input Atoms object. Note that this is not necessarily
  # the same as the initial Atoms from the relaxation because the DFT
@@ -316,7 +316,7 @@ def _cclib_calculate(
  if not proatom_dir:
  if os.getenv("PROATOM_DIR") is None:
  msg = "PROATOM_DIR environment variable or proatom_dir kwarg needs to be set."
- raise ValueError(msg)
+ raise OSError(msg)
  proatom_dir = os.path.expandvars(os.environ["PROATOM_DIR"])
  if not Path(proatom_dir).exists():
  msg = f"Protatom directory {proatom_dir} does not exist. Returning None."

src/quacc/schemas/vasp.py

@@ -85,7 +85,9 @@ def vasp_summarize_run(
 
  # Check for calculation convergence
  if check_convergence and vasp_task_doc["state"] != "successful":
- raise ValueError("VASP calculation did not converge. Will not store task data.")
+ raise RuntimeError(
+ f"VASP calculation did not converge. Will not store task data. Refer to {dir_path}"
+ )
 
  base_task_doc = summarize_run(atoms, prep_next_run=prep_next_run, store=False)
 
@@ -229,7 +231,7 @@ def _chargemol_runner(
  # Check environment variable
  if atomic_densities_path is None and "DDEC6_ATOMIC_DENSITIES_DIR" not in os.environ:
  msg = "DDEC6_ATOMIC_DENSITIES_DIR environment variable not defined."
- raise EnvironmentError(msg)
+ raise OSError(msg)
 
  # Run Chargemol analysis
  chargemol_stats = ChargemolAnalysis(

src/quacc/utils/files.py

@@ -112,7 +112,7 @@ def load_yaml_calc(yaml_path: str | Path) -> dict:
 
  if not yaml_path.exists():
  msg = f"Cannot find {yaml_path}"
- raise ValueError(msg)
+ raise FileNotFoundError(msg)
 
  # Load YAML file
  with yaml_path.open() as stream:

tests/core/calculators/vasp/test_vasp.py

@@ -409,7 +409,7 @@ def test_lasph():
 def test_vdw():
  atoms = bulk("Cu")
 
- with pytest.raises(EnvironmentError):
+ with pytest.raises(OSError):
  Vasp(atoms, xc="beef-vdw")
 
 
@@ -736,5 +736,5 @@ def test_bad():
  with pytest.raises(ValueError):
  Vasp(atoms, auto_kpts={"test": [100]})
 
- with pytest.raises(ValueError):
+ with pytest.raises(FileNotFoundError):
  Vasp(atoms, preset="BadRelaxSet")

tests/core/recipes/dftb_recipes/test_dftb_recipes.py

@@ -78,7 +78,7 @@ def test_static_job_cu_kpts(tmpdir):
 def test_static_errors(tmpdir):
  tmpdir.chdir()
 
- with pytest.raises(ValueError):
+ with pytest.raises(RuntimeError):
  atoms = molecule("H2O")
  static_job(atoms, calc_swaps={"Hamiltonian_MaxSccIterations": 1})
 
@@ -153,11 +153,22 @@ def test_relax_job_cu_supercell_cell_relax(tmpdir):
 
 def test_relax_job_cu_supercell_errors(tmpdir):
  tmpdir.chdir()
- with pytest.raises(ValueError):
+ with pytest.raises(RuntimeError):
  atoms = bulk("Cu") * (2, 1, 1)
  atoms[0].position += 0.5
  relax_job(
  atoms,
  kpts=(3, 3, 3),
  calc_swaps={"MaxSteps": 1, "Hamiltonian_MaxSccIterations": 100},
  )
+
+
+def test_child_errors(tmpdir):
+ tmpdir.chdir()
+ with pytest.raises(RuntimeError):
+ atoms = bulk("Cu")
+ static_job(atoms)
+
+ with pytest.raises(RuntimeError):
+ atoms = bulk("Cu")
+ relax_job(atoms)

tests/core/recipes/orca_recipes/test_orca_fails/test_failed_orca_recipes.py

@@ -8,5 +8,5 @@ def test_static_job(tmpdir):
  tmpdir.chdir()
 
  atoms = molecule("H2")
- with pytest.raises(ValueError):
+ with pytest.raises(RuntimeError):
  relax_job(atoms, 0, 1)

tests/core/recipes/qchem_recipes/test_qchem_recipes.py

@@ -501,7 +501,7 @@ def test_irc_job_v1(monkeypatch, tmpdir, test_atoms):
 
 def test_irc_job_v2(tmpdir, test_atoms):
  tmpdir.chdir()
- with pytest.raises(ValueError):
+ with pytest.raises(RuntimeError):
  irc_job(test_atoms, 0, 1, "straight")
 
  with pytest.raises(ValueError):

tests/core/schemas/test_ase.py

@@ -132,7 +132,7 @@ def test_summarize_opt_run(tmpdir):
  dyn.run(steps=5)
  traj = read("test.traj", index=":")
 
- with pytest.raises(ValueError):
+ with pytest.raises(RuntimeError):
  summarize_opt_run(dyn)
 
  # Make sure info tags are handled appropriately

tests/core/schemas/test_cclib_schema.py

@@ -220,7 +220,7 @@ def test_cclib_calculate(tmpdir, cclib_obj):
  proatom_dir="does_not_exists",
  )
 
- with pytest.raises(ValueError):
+ with pytest.raises(OSError):
  _cclib_calculate(
  cclib_obj,
  method="ddec6",

tests/core/schemas/test_vasp_pop_analysis.py

@@ -97,7 +97,7 @@ def test_chargemol_erorr(tmpdir):
  tmpdir.chdir()
  prep_files()
 
- with pytest.raises(EnvironmentError):
+ with pytest.raises(OSError):
  _chargemol_runner()
 
  os.remove("CHGCAR")