Add tests for logging (#3082)

Author: Andrew-S-Rosen

CHANGELOG.md

@@ -4,18 +4,24 @@ 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 generally adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [1.1.1]
+
+### Added
+
+- Added logging to the `Vasp` calculator to report which pseudopotentials are used as well as the VASP command
+
 ## [1.1.0]
 
-### Fixed
+### Changed
 
-- Fixed handling of VASP pseudopotentials for the original no suffix version
+- Using `.original` as the `potpaw_PBE` suffix for the original pseudopotential set provided by VASP
 
 ## [1.0.9]
 
 ### Changed
 
 - Made ASE 3.27.0 the minimum allowed version
-- Ensured the default pseudopotentials for the VASP presets are set in accordance with the instructions in ASE 3.27.0
+- Explicitly set `pp_version="64"` for the default VASP presets as well as `pp_version="54"` for the `QMOFSet` and the OMC/OMat recipes. When going from Atomate2 to ASE input sets, the `pp_version` is now set
 
 ## [1.0.8]
 
@@ -47,6 +53,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 ## [1.0.5]
 
 ### Fixed
+
 - Fixed bug when trying to use Custodian to run a single-point VASP calculation on an Atoms object with constraints
 - Fixed various type hints
 
@@ -110,7 +117,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ### Changed
 
-- The default `BulkSet.yaml` will be removed and replaced with `DefaultSetPBE.yaml`. The two are extremely similar. Updates include: ALGO = Fast --> ALGO = Normal, GGA_COMPAT = False, and changing the default Yb and Eu pseudopotentials from _2 to _3.
+- The default `BulkSet.yaml` will be removed and replaced with `DefaultSetPBE.yaml`. The two are extremely similar. Updates include: ALGO = Fast --> ALGO = Normal, GGA_COMPAT = False, and changing the default Yb and Eu pseudopotentials from \_2 to \_3.
 - The `SlabSet.yaml` will be removed and replaced with `SlabSetPBE.yaml` to ensure internal consistency with the base `DefaultSetPBE.yaml`.
 - The `VASP_PRESET_MAG_DEFAULT` setting has been changed from a default of 1.0 to 0.5 to prevent accidental convergence to erroneous radical states, particularly in molecular systems.
 - The Materials Project recipes were updated to match the newer MP24 settings

src/quacc/calculators/vasp/vasp.py

@@ -182,9 +182,22 @@ def _manage_environment(self) -> str:
         # Set the VASP pseudopotential directory
         if self._settings.VASP_PP_PATH:
             os.environ["VASP_PP_PATH"] = str(self._settings.VASP_PP_PATH)
-            LOGGER.info(
-                f"Using pp_version='{self.user_calc_params.get('pp_version', '')}' pseudopotentials in VASP_PP_PATH={self._settings.VASP_PP_PATH.resolve()}"
+            potpaw_prefix = (
+                "potpaw_LDA"
+                if (
+                    self.user_calc_params.get("xc", "PW91").lower() == "lda"
+                    or self.user_calc_params.get("pp", "PBE").lower() == "lda"
+                )
+                else "potpaw_PBE"
             )
+            if self.user_calc_params.get("pp_version", None):
+                potpaw_suffix = f".{self.user_calc_params['pp_version']}"
+            else:
+                potpaw_suffix = ""
+            potpaw_path = (
+                self._settings.VASP_PP_PATH / f"{potpaw_prefix}{potpaw_suffix}"
+            ).resolve()
+            LOGGER.info(f"Using PAW pseudopotentials: {potpaw_path}")
 
         # Set the ASE_VASP_VDW environment variable
         if self._settings.VASP_VDW:

tests/core/calculators/vasp/test_vasp.py

@@ -1503,6 +1503,56 @@ def test_command():
     assert Vasp(atoms, kspacing=0.1).command.strip() == "vasp_std"
 
 
+@pytest.mark.skipif(os.name == "nt", reason="Path handling is meant for Linux")
+def test_logger(caplog):
+    atoms = bulk("Cu")
+    with change_settings({"VASP_PP_PATH": "/path/to/pseudos"}):
+        with caplog.at_level(INFO):
+            Vasp(atoms)
+        assert "/path/to/pseudos/potpaw_PBE" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="lda")
+        assert "/path/to/pseudos/potpaw_LDA" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="lda", pp_version="64")
+        assert "/path/to/pseudos/potpaw_LDA.64" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="PBE", pp_version=None)
+        assert "/path/to/pseudos/potpaw_PBE" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="PBE", pp_version="")
+        assert "/path/to/pseudos/potpaw_PBE" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, preset="QMOFSet")
+        assert "/path/to/pseudos/potpaw_PBE.54" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, preset="DefaultSetGGA")
+        assert "/path/to/pseudos/potpaw_PBE.64" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="pbe", pp_version="54")
+        assert "/path/to/pseudos/potpaw_PBE.54" in caplog.text
+        caplog.clear()
+
+        with caplog.at_level(INFO):
+            Vasp(atoms, xc="pbe", pp_version="original")
+        assert "/path/to/pseudos/potpaw_PBE.original" in caplog.text
+        caplog.clear()
+
+
 @pytest.mark.skipif(which(get_settings().VASP_CMD), reason="VASP is installed")
 def test_run(monkeypatch, tmp_path):
     monkeypatch.chdir(tmp_path)

tests/core/recipes/espresso_recipes/test_phonons.py

@@ -419,6 +419,7 @@ def test_phonon_calculation_si_spin_orbit(tmp_path, monkeypatch, caplog):
             si_relax_results = relax_job(si_atoms, **si_relax_params)
 
             assert "The occupations are set to 'fixed'" in caplog.text
+            caplog.clear()
 
         si_phonon_params = {
             "input_data": {
@@ -502,6 +503,7 @@ def test_phonon_induced_renormalization(tmp_path, monkeypatch, caplog):
         with caplog.at_level(WARNING):
             c_ph_results = phonon_job(c_scf_results["dir_name"], **c_ph_params)
             assert "Overwriting key 'fildyn'" in caplog.text
+            caplog.clear()
 
         q2r_params = {
             "input_data": {
@@ -534,6 +536,7 @@ def test_phonon_induced_renormalization(tmp_path, monkeypatch, caplog):
             assert "Overwriting key 'fildyn'" in caplog.text
             assert "Overwriting key 'wpot_dir'" in caplog.text
             assert "Overwriting key 'prefix'" in caplog.text
+            caplog.clear()
 
         assert (
             dvscf_q2r_results["parameters"]["input_data"]["input"]["fildyn"] == "matdyn"

tests/core/runners/test_ase.py

@@ -241,11 +241,13 @@ def test_bad_runs(tmp_path, monkeypatch, caplog):
     with caplog.at_level(WARNING):
         Runner(atoms, EMT(), copy_files={Path(): "test_file.txt"}).run_calc()
     assert "Cannot find file" in caplog.text
+    caplog.clear()
 
     # No file again
     with caplog.at_level(WARNING):
         Runner(atoms, EMT(), copy_files={Path(): "test_file.txt"}).run_opt()
     assert "Cannot find file" in caplog.text
+    caplog.clear()
 
     # No trajectory kwarg
     with pytest.raises(