Rename VASP and cclib summarizers (#950)

src/quacc/recipes/gaussian/core.py

@@ -8,7 +8,7 @@
 
 from quacc import job
 from quacc.schemas import fetch_atoms
-from quacc.schemas.cclib import summarize_cclib_run
+from quacc.schemas.cclib import cclib_summarize_run
 from quacc.utils.calc import run_calc
 from quacc.utils.dicts import merge_dicts
 
@@ -78,7 +78,7 @@ def static_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results, as specified in [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results, as specified in [quacc.schemas.cclib.cclib_summarize_run][]
     """
 
     defaults = {
@@ -168,7 +168,7 @@ def relax_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results, as specified in [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results, as specified in [quacc.schemas.cclib.cclib_summarize_run][]
     """
 
     defaults = {
@@ -231,15 +231,15 @@ def _base_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results, as specified in [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results, as specified in [quacc.schemas.cclib.cclib_summarize_run][]
     """
     atoms = fetch_atoms(atoms)
     flags = merge_dicts(defaults, calc_swaps)
 
     atoms.calc = Gaussian(**flags)
     atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
 
-    return summarize_cclib_run(
+    return cclib_summarize_run(
         atoms,
         LOG_FILE,
         charge_and_multiplicity=(charge, spin_multiplicity),

src/quacc/recipes/orca/core.py

@@ -9,7 +9,7 @@
 
 from quacc import SETTINGS, job
 from quacc.schemas import fetch_atoms
-from quacc.schemas.cclib import summarize_cclib_run
+from quacc.schemas.cclib import cclib_summarize_run
 from quacc.utils.calc import run_calc
 from quacc.utils.dicts import merge_dicts
 
@@ -89,7 +89,7 @@ def static_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results from [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results from [quacc.schemas.cclib.cclib_summarize_run][]
     """
 
     default_inputs = {
@@ -188,7 +188,7 @@ def relax_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results from [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results from [quacc.schemas.cclib.cclib_summarize_run][]
     """
 
     default_inputs = {
@@ -262,7 +262,7 @@ def _base_job(
     Returns
     -------
     cclibSchema
-        Dictionary of results from [quacc.schemas.cclib.summarize_cclib_run][]
+        Dictionary of results from [quacc.schemas.cclib.cclib_summarize_run][]
     """
     atoms = fetch_atoms(atoms)
     inputs = merge_dicts(default_inputs, input_swaps)
@@ -279,7 +279,7 @@ def _base_job(
     )
     atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
 
-    return summarize_cclib_run(
+    return cclib_summarize_run(
         atoms,
         LOG_FILE,
         charge_and_multiplicity=(charge, spin_multiplicity),

src/quacc/recipes/vasp/core.py

@@ -6,7 +6,7 @@
 from quacc import job
 from quacc.calculators.vasp import Vasp
 from quacc.schemas import fetch_atoms
-from quacc.schemas.vasp import summarize_vasp_run
+from quacc.schemas.vasp import vasp_summarize_run
 from quacc.utils.calc import run_calc
 from quacc.utils.dicts import merge_dicts
 
@@ -60,7 +60,7 @@ def static_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     defaults = {
@@ -127,7 +127,7 @@ def relax_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     defaults = {
@@ -245,12 +245,12 @@ def _base_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
     atoms = fetch_atoms(atoms)
     flags = merge_dicts(defaults, calc_swaps, remove_empties=False)
 
     atoms.calc = Vasp(atoms, preset=preset, **flags)
     atoms = run_calc(atoms, copy_files=copy_files)
 
-    return summarize_vasp_run(atoms, additional_fields=additional_fields)
+    return vasp_summarize_run(atoms, additional_fields=additional_fields)

src/quacc/recipes/vasp/mp.py

@@ -56,7 +56,7 @@ def mp_prerelax_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     defaults = {"ediffg": -0.05, "xc": "pbesol"}
@@ -104,7 +104,7 @@ def mp_relax_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     return _base_job(

src/quacc/recipes/vasp/qmof.py

@@ -171,7 +171,7 @@ def _loose_relax_positions(
     Returns
     -------
     VaspSchema
-        Dictionary of results from quacc.schemas.vasp.summarize_vasp_run
+        Dictionary of results from quacc.schemas.vasp.vasp_summarize_run
     """
 
     defaults = {
@@ -215,7 +215,7 @@ def _loose_relax_cell(
     Returns
     -------
     VaspSchema
-        Dictionary of results from quacc.schemas.vasp.summarize_vasp_run
+        Dictionary of results from quacc.schemas.vasp.vasp_summarize_run
     """
 
     defaults = {
@@ -261,7 +261,7 @@ def _double_relax(
     Returns
     -------
     list[VaspSchema]
-        List of dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        List of dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     # Run first relaxation
@@ -321,7 +321,7 @@ def _static(
     Returns
     -------
     VaspSchema
-        Dictionary of results from quacc.schemas.vasp.summarize_vasp_run
+        Dictionary of results from quacc.schemas.vasp.vasp_summarize_run
     """
 
     defaults = {

src/quacc/recipes/vasp/slabs.py

@@ -57,7 +57,7 @@ def slab_static_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     defaults = {
@@ -123,7 +123,7 @@ def slab_relax_job(
     Returns
     -------
     VaspSchema
-        Dictionary of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     defaults = {
@@ -180,7 +180,7 @@ def bulk_to_slabs_flow(
     Returns
     -------
     list[VaspSchema]
-        List of dictionary results from [quacc.schemas.vasp.summarize_vasp_run][]
+        List of dictionary results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
     slab_relax_kwargs = slab_relax_kwargs or {}
     slab_static_kwargs = slab_static_kwargs or {}
@@ -245,7 +245,7 @@ def slab_to_ads_flow(
     Returns
     -------
     list[VaspSchema]
-        List of dictionaries of results from [quacc.schemas.vasp.summarize_vasp_run][]
+        List of dictionaries of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
     slab_relax_kwargs = slab_relax_kwargs or {}

src/quacc/schemas/cclib.py

@@ -33,7 +33,7 @@
     cclibSchema = TypeVar("cclibSchema")
 
 
-def summarize_cclib_run(
+def cclib_summarize_run(
     atoms: Atoms,
     logfile_extensions: str | list[str],
     dir_path: str | None = None,

src/quacc/schemas/vasp.py

@@ -27,7 +27,7 @@
     VaspSchema = TypeVar("VaspSchema")
 
 
-def summarize_vasp_run(
+def vasp_summarize_run(
     atoms: Atoms,
     dir_path: str | None = None,
     prep_next_run: bool = True,

tests/recipes/vasp/conftest.py

@@ -64,5 +64,5 @@ def patch_summarize_run(monkeypatch):
     # Monkeypatch the summarize_run() function so that we aren't relying on real
     # VASP files to be in the working directory during the test.
     monkeypatch.setattr(
-        "quacc.recipes.vasp.core.summarize_vasp_run", mock_summarize_run
+        "quacc.recipes.vasp.core.vasp_summarize_run", mock_summarize_run
     )

tests/schemas/test_cclib.py

@@ -14,7 +14,7 @@
 from quacc.schemas.cclib import (
     _cclib_calculate,
     _cclibTaskDocument,
-    summarize_cclib_run,
+    cclib_summarize_run,
 )
 
 FILE_DIR = Path(__file__).resolve().parent
@@ -45,10 +45,10 @@ def bad_mock_cclib_calculate(*args, **kwargs):
     raise ValueError(msg)
 
 
-def test_summarize_cclib_run():
+def test_cclib_summarize_run():
     # Make sure metadata is made
     atoms = read(log1)
-    results = summarize_cclib_run(atoms, ".log", dir_path=run1)
+    results = cclib_summarize_run(atoms, ".log", dir_path=run1)
     assert results["natoms"] == len(atoms)
     assert results["atoms"] == atoms
     assert results["spin_multiplicity"] == 1
@@ -63,19 +63,19 @@ def test_summarize_cclib_run():
     # Make sure default dir works
     cwd = os.getcwd()
     os.chdir(run1)
-    summarize_cclib_run(atoms, ".log")
+    cclib_summarize_run(atoms, ".log")
     os.chdir(cwd)
 
     # Test DB
     atoms = read(log1)
     store = MemoryStore()
-    summarize_cclib_run(atoms, ".log", dir_path=run1, store=store)
+    cclib_summarize_run(atoms, ".log", dir_path=run1, store=store)
     assert store.count() == 1
 
     # Make sure info tags are handled appropriately
     atoms = read(log1)
     atoms.info["test_dict"] = {"hi": "there", "foo": "bar"}
-    results = summarize_cclib_run(atoms, ".log", dir_path=run1)
+    results = cclib_summarize_run(atoms, ".log", dir_path=run1)
     assert atoms.info.get("test_dict", None) == {"hi": "there", "foo": "bar"}
     assert results.get("atoms_info", {}) != {}
     assert results["atoms_info"].get("test_dict", None) == {"hi": "there", "foo": "bar"}
@@ -85,7 +85,7 @@ def test_summarize_cclib_run():
     atoms = read(os.path.join(run1, log1))
     atoms.set_initial_magnetic_moments([3.14] * len(atoms))
     atoms.calc.results["magmoms"] = [2.0] * len(atoms)
-    results = summarize_cclib_run(atoms, ".log", dir_path=run1)
+    results = cclib_summarize_run(atoms, ".log", dir_path=run1)
 
     assert atoms.calc is not None
     assert atoms.get_initial_magnetic_moments().tolist() == [3.14] * len(atoms)
@@ -98,7 +98,7 @@ def test_summarize_cclib_run():
     # Make sure Atoms magmoms were not moved if specified
     atoms = read(os.path.join(run1, log1))
     atoms.set_initial_magnetic_moments([3.14] * len(atoms))
-    results = summarize_cclib_run(atoms, ".log", dir_path=run1, prep_next_run=False)
+    results = cclib_summarize_run(atoms, ".log", dir_path=run1, prep_next_run=False)
     assert atoms.get_initial_magnetic_moments().tolist() == [3.14] * len(atoms)
     assert results["atoms"].get_initial_magnetic_moments().tolist() == [3.14] * len(
         atoms
@@ -107,7 +107,7 @@ def test_summarize_cclib_run():
     # Test remove_empties
     # Make sure metadata is made
     atoms = read(log1)
-    results = summarize_cclib_run(atoms, ".log", dir_path=run1, remove_empties=True)
+    results = cclib_summarize_run(atoms, ".log", dir_path=run1, remove_empties=True)
     assert results["natoms"] == len(atoms)
     assert results["atoms"] == atoms
     assert results["spin_multiplicity"] == 1
@@ -119,12 +119,12 @@ def test_summarize_cclib_run():
 def test_errors():
     atoms = bulk("Cu")
     with pytest.raises(ValueError):
-        summarize_cclib_run(atoms, ".log", dir_path=run1)
+        cclib_summarize_run(atoms, ".log", dir_path=run1)
 
     calc = Vasp(atoms)
     atoms.calc = calc
     with pytest.raises(ValueError):
-        summarize_cclib_run(atoms, ".log", dir_path=run1)
+        cclib_summarize_run(atoms, ".log", dir_path=run1)
 
 
 def test_cclib_taskdoc(tmpdir):