Removing commented out testing

benrich37 · Nov 11, 2024 · 82fd73f · 82fd73f
1 parent 68bb469
commit 82fd73f
Show file tree

Hide file tree

Showing 7 changed files with 2 additions and 250 deletions.
diff --git a/tests/io/jdftx/test_jdftxinfile.py b/tests/io/jdftx/test_jdftxinfile.py
@@ -81,7 +81,6 @@ def test_JDFTXInfile_set_values(val_key: str, val: Any):
 @pytest.mark.parametrize(
     ("val_key", "val"),
     [
-        # ("fluid-solvent", "H2O 0.5"), # Causes issues with the list representation
         ("fluid-solvent", "H2O"),
         ("dump", "End DOS"),
         ("dump", "End DOS BandEigs"),
@@ -127,9 +126,8 @@ def test_JDFTXInfile_expected_exceptions():
     value = {"blockSize": 1, "nOuterVxx": "barbie"}
     err_str = str(f"The {tag} tag with value:\n{value}\ncould not be fixed!")
     with pytest.raises(ValueError, match=re.escape(err_str)):
-        # Cannot set item without calling validate_tags
+        # Implicitly tests validate_tags
         jif[tag] = value
-        # jif.validate_tags()
     jif2 = jif.copy()
     jif2.update({tag: value})
     with pytest.raises(ValueError, match=re.escape(err_str)):

diff --git a/tests/io/jdftx/test_jdftxoutfile.py b/tests/io/jdftx/test_jdftxoutfile.py
@@ -53,123 +53,3 @@ def test_JDFTXOutfile_fromfile(filename: Path, known: dict):
 )
 def test_JDFTXOutfile_fromfile_simple(filename: Path, known: dict):
     jdftxoutfile_fromfile_matches_known_simple(filename, known)
-
-
-empty_slice_exception_varnames = [
-    "prefix",
-    "jstrucs",
-    "jsettings_fluid",
-    "jsettings_electronic",
-    "jsettings_lattice",
-    "jsettings_ionic",
-    "xc_func",
-    "lattice_initial",
-    "lattice_final",
-    "lattice",
-    "a",
-    "b",
-    "c",
-    "fftgrid",
-    "geom_opt",
-    "geom_opt_type",
-    "efermi",
-    "egap",
-    "emin",
-    "emax",
-    "homo",
-    "lumo",
-    "homo_filling",
-    "lumo_filling",
-    "is_metal",
-    "etype",
-    "broadening_type",
-    "broadening",
-    "kgrid",
-    "truncation_type",
-    "truncation_radius",
-    "pwcut",
-    "rhocut",
-    "pp_type",
-    "total_electrons",
-    "semicore_electrons",
-    "valence_electrons",
-    "total_electrons_uncharged",
-    "semicore_electrons_uncharged",
-    "valence_electrons_uncharged",
-    "nbands",
-    "atom_elements",
-    "atom_elements_int",
-    "atom_types",
-    "spintype",
-    "nspin",
-    "nat",
-    "atom_coords_initial",
-    "atom_coords_final",
-    "atom_coords",
-    "has_solvation",
-    "fluid",
-    "is_gc",
-    "eopt_type",
-    "elecmindata",
-    "stress",
-    "strain",
-    "nstep",
-    "e",
-    "grad_k",
-    "alpha",
-    "linmin",
-    "nelectrons",
-    "abs_magneticmoment",
-    "tot_magneticmoment",
-    "mu",
-    "elec_nstep",
-    "elec_e",
-    "elec_grad_k",
-    "elec_alpha",
-    "elec_linmin",
-]
-
-
-# @pytest.mark.parametrize(
-#     ("dummy_filename", "none_exceptions"),
-#     [
-#         (
-#             ex_files_dir / Path("example_sp.out"),
-#             [
-#                 "nstep",
-#                 "stress",
-#                 "strain",
-#                 "linmin",
-#                 "alpha",
-#                 "truncation_radius",
-#                 "grad_k",
-#                 "abs_magneticmoment",
-#                 "tot_magneticmoment",
-#                 "elec_grad_k",
-#                 "elec_alpha",
-#                 "elec_linmin",
-#             ],
-#         )
-#     ],
-# )
-# def test_JDFTXOutfile_expected_exceptions_empty_slices(
-#     dummy_filename: PathLike,
-#     none_exceptions: list[str],
-# ):
-#     for var in empty_slice_exception_varnames:
-#         expected_exceptions_empty_slices_test_varname(dummy_filename, var, none_exceptions)
-
-
-# def expected_exceptions_empty_slices_test_varname(jout_filename: str, varname: str, none_exceptions: list[str]):
-#     jout = JDFTXOutfile.from_file(jout_filename)
-#     # First test that the attribute can be called
-#     val = getattr(jout, varname)
-#     # Next test it was properly called, or that its None if None is expected (but not both)
-#     v1 = bool(val is not None)
-#     v2 = bool(varname in none_exceptions)
-#     assert v1 != v2
-#     # assert bool(val is not None) != bool(val in none_exceptions)
-#     # Next test the error when slices is empty
-#     jout.slices = []
-#     with pytest.raises(AttributeError):
-#         getattr(jout, varname)
diff --git a/tests/io/jdftx/test_jdftxoutfileslice.py b/tests/io/jdftx/test_jdftxoutfileslice.py
@@ -34,7 +34,6 @@ def test_jdftxoutfileslice_trajectory():
     traj = joutslice.trajectory
     assert isinstance(traj, Trajectory)
     del joutslice.jsettings_lattice.params["niterations"]
-    # joutslice.jsettings_lattice.params["niterations"] = None
     with pytest.raises(ValueError, match=re.escape("Unknown issue due to partial initialization of settings objects.")):
         traj = joutslice.trajectory
 
@@ -54,8 +53,6 @@ def test_get_broadeningvars():
 
 def test_get_truncationvars():
     joutslice = JDFTXOutfileSlice.from_out_slice(ex_slice1)
-    # with pytest.raises(ValueError, match="No truncation type found in out file."):
-    #     joutslice.get_truncationvars([])
     joutslice.is_bgw = True
     with pytest.raises(ValueError, match="BGW slab Coulomb truncation must be along z!"):
         joutslice.get_truncationvars(["coulomb-interaction Slab 010"])
@@ -94,17 +91,13 @@ def test_get_eigstats_varsdict():
 
 def test_get_pp_type():
     joutslice = JDFTXOutfileSlice.from_out_slice(ex_slice1)
-    # with pytest.raises(ValueError, match="Could not determine pseudopotential type from file name root/PAW"):
-    #     joutslice.get_pp_type(["Reading pseudopotential file root/PAW:"])
     assert joutslice.get_pp_type(["Reading pseudopotential file root/PAW:"]) is None
     assert joutslice.get_pp_type(["Reading pseudopotential file not_SG15/GBRV"]) == "GBRV"
     assert joutslice.get_pp_type(["Reading pseudopotential file not_GBRV/SG15"]) == "SG15"
 
 
 def test_set_pseudo_vars_t1():
     joutslice = JDFTXOutfileSlice.from_out_slice(ex_slice1)
-    str(joutslice)
-    repr(joutslice)
     # Just need more bound sets than there are atom types
     text = [
         "Reading pseudopotential file not_SG15/GBRV",

diff --git a/tests/io/jdftx/test_jdftxoutput.py b/tests/io/jdftx/test_jdftxoutput.py
diff --git a/tests/io/jdftx/test_jeiters.py b/tests/io/jdftx/test_jeiters.py
@@ -82,9 +82,6 @@ def test_JElSteps_known(
     etype: str = "F",
     eitertype="ElecMinimize",
 ):
-    # text_slice = []
-    # for exl in ex_lines:
-    #     text_slice += exl
     text_slice = [line for exl in ex_lines for line in exl]
     jeis = JElSteps.from_text_slice(text_slice, opt_type=eitertype, etype=etype)
     for var in [

diff --git a/tests/io/jdftx/test_joutstructures.py b/tests/io/jdftx/test_joutstructures.py
@@ -91,37 +91,3 @@ def test_jstructures(ex_slice: list[str], ex_slice_known: dict[str, float], opt_
     assert jstruct.elecmindata.converged == ex_slice_known["conv-1"]
     assert len(jstruct) == ex_slice_known["nGeomSteps"]
     assert jstruct.selective_dynamics is not None
-
-
-# @pytest.mark.parametrize(
-#     ("out_slice", "varname"),
-#     [
-#         (ex_outslice1, "etype"),
-#         (ex_outslice1, "eopt_type"),
-#         (ex_outslice1, "emin_flag"),
-#         (ex_outslice1, "ecomponents"),
-#         (ex_outslice1, "elecmindata"),
-#         (ex_outslice1, "stress"),
-#         (ex_outslice1, "strain"),
-#         (ex_outslice1, "nstep"),
-#         (ex_outslice1, "e"),
-#         (ex_outslice1, "grad_k"),
-#         (ex_outslice1, "alpha"),
-#         (ex_outslice1, "linmin"),
-#         (ex_outslice1, "nelectrons"),
-#         (ex_outslice1, "abs_magneticmoment"),
-#         (ex_outslice1, "tot_magneticmoment"),
-#         (ex_outslice1, "mu"),
-#         (ex_outslice1, "elec_nstep"),
-#         (ex_outslice1, "elec_e"),
-#         (ex_outslice1, "elec_grad_k"),
-#         (ex_outslice1, "elec_alpha"),
-#         (ex_outslice1, "elec_linmin"),
-#     ],
-# )
-# def test_joutstructures_has_1layer_slice_freakout(out_slice: list[str], varname: str):
-#     jstrucs = JOutStructures.from_out_slice(out_slice)
-#     getattr(jstrucs, varname)  # No freakout here
-#     jstrucs.slices = []
-#     with pytest.raises(AttributeError):
-#         getattr(jstrucs, varname)  # Freakout here
diff --git a/tests/io/jdftx/test_utils.py b/tests/io/jdftx/test_utils.py
@@ -3,18 +3,7 @@
 import pytest
 
 from pymatgen.io.jdftx.joutstructures import get_joutstructures_start_idx
-
-# from pymatgen.io.jdftx.generic_tags import flatten_list
-# from pymatgen.io.jdftx.jdftxoutfileslice_helpers import find_first_range_key, get_start_lines
-# from pymatgen.io.jdftx.joutstructure_helpers import get_joutstructures_start_idx
-from pymatgen.io.jdftx.utils import (
-    find_first_range_key,
-    flatten_list,
-    # get_joutstructures_start_idx,
-    get_start_lines,
-    multi_getattr,
-    multi_hasattr,
-)
+from pymatgen.io.jdftx.utils import find_first_range_key, flatten_list, get_start_lines, multi_getattr, multi_hasattr
 
 
 def test_flatten_list():