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refactor test file copying (#306)
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@janosh
janosh authored Nov 15, 2023
1 parent 126511f commit 2020ad4
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Showing 3 changed files with 113 additions and 368 deletions.
239 changes: 55 additions & 184 deletions tests/qchem/test_handlers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -46,12 +46,12 @@ def _check_equivalent_inputs(self, input1, input2):
def test_unable_to_determine_lamda(self):
for ii in range(2):
shutil.copyfile(
os.path.join(TEST_DIR, "unable_to_determine_lamda.qin." + str(ii)),
os.path.join(SCR_DIR, "unable_to_determine_lamda.qin." + str(ii)),
f"{TEST_DIR}/unable_to_determine_lamda.qin.{ii}",
f"{SCR_DIR}/unable_to_determine_lamda.qin.{ii}",
)
shutil.copyfile(
os.path.join(TEST_DIR, "unable_to_determine_lamda.qout." + str(ii)),
os.path.join(SCR_DIR, "unable_to_determine_lamda.qout." + str(ii)),
f"{TEST_DIR}/unable_to_determine_lamda.qout.{ii}",
f"{SCR_DIR}/unable_to_determine_lamda.qout.{ii}",
)

handler = QChemErrorHandler(
Expand All @@ -72,12 +72,12 @@ def test_unable_to_determine_lamda(self):
def test_linear_dependent_basis_and_FileMan(self):
for ii in range(1, 3):
shutil.copyfile(
os.path.join(TEST_DIR, "unable_to_determine_lamda.qin." + str(ii)),
os.path.join(SCR_DIR, "unable_to_determine_lamda.qin." + str(ii)),
f"{TEST_DIR}/unable_to_determine_lamda.qin.{ii}",
f"{SCR_DIR}/unable_to_determine_lamda.qin.{ii}",
)
shutil.copyfile(
os.path.join(TEST_DIR, "unable_to_determine_lamda.qout." + str(ii)),
os.path.join(SCR_DIR, "unable_to_determine_lamda.qout." + str(ii)),
f"{TEST_DIR}/unable_to_determine_lamda.qout.{ii}",
f"{SCR_DIR}/unable_to_determine_lamda.qout.{ii}",
)

handler = QChemErrorHandler(
Expand All @@ -92,14 +92,8 @@ def test_linear_dependent_basis_and_FileMan(self):

def test_failed_to_transform(self):
for ii in range(2):
shutil.copyfile(
os.path.join(TEST_DIR, "qunino_vinyl.qin." + str(ii)),
os.path.join(SCR_DIR, "qunino_vinyl.qin." + str(ii)),
)
shutil.copyfile(
os.path.join(TEST_DIR, "qunino_vinyl.qout." + str(ii)),
os.path.join(SCR_DIR, "qunino_vinyl.qout." + str(ii)),
)
shutil.copyfile(f"{TEST_DIR}/qunino_vinyl.qin.{ii}", f"{SCR_DIR}/qunino_vinyl.qin.{ii}")
shutil.copyfile(f"{TEST_DIR}/qunino_vinyl.qout.{ii}", f"{SCR_DIR}/qunino_vinyl.qout.{ii}")

handler = QChemErrorHandler(input_file="qunino_vinyl.qin.0", output_file="qunino_vinyl.qout.0")
handler.check()
Expand All @@ -113,14 +107,8 @@ def test_failed_to_transform(self):

def test_scf_failed_to_converge(self):
for ii in range(3):
shutil.copyfile(
os.path.join(TEST_DIR, "crowd_gradient.qin." + str(ii)),
os.path.join(SCR_DIR, "crowd_gradient.qin." + str(ii)),
)
shutil.copyfile(
os.path.join(TEST_DIR, "crowd_gradient.qout." + str(ii)),
os.path.join(SCR_DIR, "crowd_gradient.qout." + str(ii)),
)
shutil.copyfile(f"{TEST_DIR}/crowd_gradient.qin.{ii}", f"{SCR_DIR}/crowd_gradient.qin.{ii}")
shutil.copyfile(f"{TEST_DIR}/crowd_gradient.qout.{ii}", f"{SCR_DIR}/crowd_gradient.qout.{ii}")

handler = QChemErrorHandler(input_file="crowd_gradient.qin.0", output_file="crowd_gradient.qout.0")
handler.check()
Expand All @@ -130,9 +118,9 @@ def test_scf_failed_to_converge(self):
self._check_equivalent_inputs("crowd_gradient.qin.0", "crowd_gradient.qin.1")

def test_scf_failed_to_converge_gdm_add_cycles(self):
shutil.copyfile(os.path.join(TEST_DIR, "gdm_add_cycles/mol.qin"), os.path.join(SCR_DIR, "mol.qin"))
shutil.copyfile(os.path.join(TEST_DIR, "gdm_add_cycles/mol.qin.1"), os.path.join(SCR_DIR, "mol.qin.1"))
shutil.copyfile(os.path.join(TEST_DIR, "gdm_add_cycles/mol.qout"), os.path.join(SCR_DIR, "mol.qout"))
shutil.copyfile(f"{TEST_DIR}/gdm_add_cycles/mol.qin", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/gdm_add_cycles/mol.qin.1", f"{SCR_DIR}/mol.qin.1")
shutil.copyfile(f"{TEST_DIR}/gdm_add_cycles/mol.qout", f"{SCR_DIR}/mol.qout")

handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
Expand All @@ -142,18 +130,9 @@ def test_scf_failed_to_converge_gdm_add_cycles(self):
self._check_equivalent_inputs("mol.qin", "mol.qin.1")

def test_advanced_scf_failed_to_converge_1(self):
shutil.copyfile(
os.path.join(TEST_DIR, "diis_guess_always/mol.qin.0"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "diis_guess_always/mol.qout.0"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "diis_guess_always/mol.qin.1"),
os.path.join(SCR_DIR, "mol.qin.1"),
)
shutil.copyfile(f"{TEST_DIR}/diis_guess_always/mol.qin.0", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/diis_guess_always/mol.qout.0", f"{SCR_DIR}/mol.qout")
shutil.copyfile(f"{TEST_DIR}/diis_guess_always/mol.qin.1", f"{SCR_DIR}/mol.qin.1")

handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
Expand All @@ -163,18 +142,9 @@ def test_advanced_scf_failed_to_converge_1(self):
self._check_equivalent_inputs("mol.qin", "mol.qin.1")

def test_scf_into_opt(self):
shutil.copyfile(
os.path.join(TEST_DIR, "scf_into_opt/mol.qin.0"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "scf_into_opt/mol.qout.0"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "scf_into_opt/mol.qin.1"),
os.path.join(SCR_DIR, "mol.qin.1"),
)
shutil.copyfile(f"{TEST_DIR}/scf_into_opt/mol.qin.0", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/scf_into_opt/mol.qout.0", f"{SCR_DIR}/mol.qout")
shutil.copyfile(f"{TEST_DIR}/scf_into_opt/mol.qin.1", f"{SCR_DIR}/mol.qin.1")

handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
Expand All @@ -183,29 +153,17 @@ def test_scf_into_opt(self):
assert dct["actions"] == [{"scf_algorithm": "gdm"}, {"max_scf_cycles": "500"}]
self._check_equivalent_inputs("mol.qin", "mol.qin.1")

shutil.copyfile(
os.path.join(TEST_DIR, "scf_into_opt/mol.qout.1"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/scf_into_opt/mol.qout.1", f"{SCR_DIR}/mol.qout")

handler.check()
dct = handler.correct()
assert dct["errors"] == ["out_of_opt_cycles"]
assert dct["actions"] == [{"molecule": "molecule_from_last_geometry"}]

def test_custom_smd(self):
shutil.copyfile(
os.path.join(TEST_DIR, "custom_smd/mol.qin.0"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "custom_smd/mol.qout.0"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "custom_smd/mol.qin.1"),
os.path.join(SCR_DIR, "mol.qin.1"),
)
shutil.copyfile(f"{TEST_DIR}/custom_smd/mol.qin.0", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/custom_smd/mol.qout.0", f"{SCR_DIR}/mol.qout")
shutil.copyfile(f"{TEST_DIR}/custom_smd/mol.qin.1", f"{SCR_DIR}/mol.qin.1")

handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
Expand All @@ -214,29 +172,17 @@ def test_custom_smd(self):
assert dct["actions"] == [{"scf_algorithm": "gdm"}, {"max_scf_cycles": "500"}]
self._check_equivalent_inputs("mol.qin", "mol.qin.1")

shutil.copyfile(
os.path.join(TEST_DIR, "custom_smd/mol.qout.1"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/custom_smd/mol.qout.1", f"{SCR_DIR}/mol.qout")

handler.check()
dct = handler.correct()
assert dct["errors"] == []
assert dct["actions"] is None

def test_out_of_opt_cycles(self):
shutil.copyfile(
os.path.join(TEST_DIR, "crowd_gradient.qin.2"),
os.path.join(SCR_DIR, "crowd_gradient.qin.2"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "crowd_gradient.qout.2"),
os.path.join(SCR_DIR, "crowd_gradient.qout.2"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "crowd_gradient.qin.3"),
os.path.join(SCR_DIR, "crowd_gradient.qin.3"),
)
shutil.copyfile(f"{TEST_DIR}/crowd_gradient.qin.2", f"{SCR_DIR}/crowd_gradient.qin.2")
shutil.copyfile(f"{TEST_DIR}/crowd_gradient.qout.2", f"{SCR_DIR}/crowd_gradient.qout.2")
shutil.copyfile(f"{TEST_DIR}/crowd_gradient.qin.3", f"{SCR_DIR}/crowd_gradient.qin.3")

handler = QChemErrorHandler(input_file="crowd_gradient.qin.2", output_file="crowd_gradient.qout.2")
handler.check()
Expand All @@ -246,57 +192,30 @@ def test_out_of_opt_cycles(self):
self._check_equivalent_inputs("crowd_gradient.qin.2", "crowd_gradient.qin.3")

def test_advanced_out_of_opt_cycles(self):
shutil.copyfile(
os.path.join(TEST_DIR, "2564_complete/error1/mol.qin"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "2564_complete/error1/mol.qout"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "2564_complete/mol.qin.opt_0"),
os.path.join(SCR_DIR, "mol.qin.opt_0"),
)
shutil.copyfile(f"{TEST_DIR}/2564_complete/error1/mol.qin", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/2564_complete/error1/mol.qout", f"{SCR_DIR}/mol.qout")
shutil.copyfile(f"{TEST_DIR}/2564_complete/mol.qin.opt_0", f"{SCR_DIR}/mol.qin.opt_0")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
assert dct["errors"] == ["out_of_opt_cycles"]
assert dct["actions"] == [{"s2thresh": "16"}, {"molecule": "molecule_from_last_geometry"}]
self._check_equivalent_inputs("mol.qin.opt_0", "mol.qin")
assert handler.opt_error_history[0] == "more_bonds"
shutil.copyfile(
os.path.join(TEST_DIR, "2564_complete/mol.qin.opt_0"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "2564_complete/mol.qout.opt_0"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/2564_complete/mol.qin.opt_0", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/2564_complete/mol.qout.opt_0", f"{SCR_DIR}/mol.qout")
handler.check()
assert handler.opt_error_history == []

def test_advanced_out_of_opt_cycles1(self):
shutil.copyfile(
os.path.join(TEST_DIR, "2620_complete/mol.qin.opt_0"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "2620_complete/mol.qout.opt_0"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/2620_complete/mol.qin.opt_0", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/2620_complete/mol.qout.opt_0", f"{SCR_DIR}/mol.qout")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
assert handler.check() is False

def test_failed_to_read_input(self):
shutil.copyfile(
os.path.join(TEST_DIR, "unable_lamda_weird.qin"),
os.path.join(SCR_DIR, "unable_lamda_weird.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "unable_lamda_weird.qout"),
os.path.join(SCR_DIR, "unable_lamda_weird.qout"),
)
shutil.copyfile(f"{TEST_DIR}/unable_lamda_weird.qin", f"{SCR_DIR}/unable_lamda_weird.qin")
shutil.copyfile(f"{TEST_DIR}/unable_lamda_weird.qout", f"{SCR_DIR}/unable_lamda_weird.qout")
handler = QChemErrorHandler(input_file="unable_lamda_weird.qin", output_file="unable_lamda_weird.qout")
handler.check()
dct = handler.correct()
Expand All @@ -305,59 +224,35 @@ def test_failed_to_read_input(self):
self._check_equivalent_inputs("unable_lamda_weird.qin.last", "unable_lamda_weird.qin")

def test_input_file_error(self):
shutil.copyfile(
os.path.join(TEST_DIR, "bad_input.qin"),
os.path.join(SCR_DIR, "bad_input.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "bad_input.qout"),
os.path.join(SCR_DIR, "bad_input.qout"),
)
shutil.copyfile(f"{TEST_DIR}/bad_input.qin", f"{SCR_DIR}/bad_input.qin")
shutil.copyfile(f"{TEST_DIR}/bad_input.qout", f"{SCR_DIR}/bad_input.qout")
handler = QChemErrorHandler(input_file="bad_input.qin", output_file="bad_input.qout")
handler.check()
dct = handler.correct()
assert dct["errors"] == ["input_file_error"]
assert dct["actions"] is None

def test_basis_not_supported(self):
shutil.copyfile(
os.path.join(TEST_DIR, "basis_not_supported.qin"),
os.path.join(SCR_DIR, "basis_not_supported.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "basis_not_supported.qout"),
os.path.join(SCR_DIR, "basis_not_supported.qout"),
)
shutil.copyfile(f"{TEST_DIR}/basis_not_supported.qin", f"{SCR_DIR}/basis_not_supported.qin")
shutil.copyfile(f"{TEST_DIR}/basis_not_supported.qout", f"{SCR_DIR}/basis_not_supported.qout")
handler = QChemErrorHandler(input_file="basis_not_supported.qin", output_file="basis_not_supported.qout")
handler.check()
dct = handler.correct()
assert dct["errors"] == ["basis_not_supported"]
assert dct["actions"] is None

def test_NLebdevPts(self):
shutil.copyfile(
os.path.join(TEST_DIR, "lebdevpts.qin"),
os.path.join(SCR_DIR, "lebdevpts.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "lebdevpts.qout"),
os.path.join(SCR_DIR, "lebdevpts.qout"),
)
shutil.copyfile(f"{TEST_DIR}/lebdevpts.qin", f"{SCR_DIR}/lebdevpts.qin")
shutil.copyfile(f"{TEST_DIR}/lebdevpts.qout", f"{SCR_DIR}/lebdevpts.qout")
handler = QChemErrorHandler(input_file="lebdevpts.qin", output_file="lebdevpts.qout")
handler.check()
dct = handler.correct()
assert dct["errors"] == ["NLebdevPts"]
assert dct["actions"] == [{"esp_surface_density": "250"}]

def test_read_error(self):
shutil.copyfile(
os.path.join(TEST_DIR, "molecule_read_error/mol.qin"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "molecule_read_error/mol.qout"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/molecule_read_error/mol.qin", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/molecule_read_error/mol.qout", f"{SCR_DIR}/mol.qout")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
Expand All @@ -366,14 +261,8 @@ def test_read_error(self):
self._check_equivalent_inputs("mol.qin.last", "mol.qin")

def test_never_called_qchem_error(self):
shutil.copyfile(
os.path.join(TEST_DIR, "mpi_error/mol.qin"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "mpi_error/mol.qout"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/mpi_error/mol.qin", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/mpi_error/mol.qout", f"{SCR_DIR}/mol.qout")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
Expand All @@ -382,14 +271,8 @@ def test_never_called_qchem_error(self):
self._check_equivalent_inputs("mol.qin.last", "mol.qin")

def test_OOS_read_hess(self):
shutil.copyfile(
os.path.join(TEST_DIR, "OOS_read_hess.qin"),
os.path.join(SCR_DIR, "mol.qin"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "OOS_read_hess.qout"),
os.path.join(SCR_DIR, "mol.qout"),
)
shutil.copyfile(f"{TEST_DIR}/OOS_read_hess.qin", f"{SCR_DIR}/mol.qin")
shutil.copyfile(f"{TEST_DIR}/OOS_read_hess.qout", f"{SCR_DIR}/mol.qout")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
Expand All @@ -399,32 +282,20 @@ def test_OOS_read_hess(self):
{"molecule": "molecule_from_last_geometry"},
{"geom_opt_hessian": "deleted"},
]
self._check_equivalent_inputs(os.path.join(TEST_DIR, "OOS_read_hess_next.qin"), "mol.qin")
self._check_equivalent_inputs(f"{TEST_DIR}/OOS_read_hess_next.qin", "mol.qin")

def test_gdm_neg_precon_error(self):
shutil.copyfile(
os.path.join(TEST_DIR, "gdm_neg_precon_error.qin.gz"),
os.path.join(SCR_DIR, "mol.qin.gz"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "gdm_neg_precon_error.qout.gz"),
os.path.join(SCR_DIR, "mol.qout.gz"),
)
shutil.copyfile(f"{TEST_DIR}/gdm_neg_precon_error.qin.gz", f"{SCR_DIR}/mol.qin.gz")
shutil.copyfile(f"{TEST_DIR}/gdm_neg_precon_error.qout.gz", f"{SCR_DIR}/mol.qout.gz")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
assert dct["errors"] == ["gdm_neg_precon_error"]
assert dct["actions"] == [{"molecule": "molecule_from_last_geometry"}]

def test_fileman_cpscf_nseg_error(self):
shutil.copyfile(
os.path.join(TEST_DIR, "fileman_cpscf.qin.gz"),
os.path.join(SCR_DIR, "mol.qin.gz"),
)
shutil.copyfile(
os.path.join(TEST_DIR, "fileman_cpscf.qout.gz"),
os.path.join(SCR_DIR, "mol.qout.gz"),
)
shutil.copyfile(f"{TEST_DIR}/fileman_cpscf.qin.gz", f"{SCR_DIR}/mol.qin.gz")
shutil.copyfile(f"{TEST_DIR}/fileman_cpscf.qout.gz", f"{SCR_DIR}/mol.qout.gz")
handler = QChemErrorHandler(input_file="mol.qin", output_file="mol.qout")
handler.check()
dct = handler.correct()
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