From 9dfce040435a8a0a2715c823201b67d20e8bc3e5 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <sp@ong.ai>
Date: Tue, 8 Aug 2023 08:05:22 -0700
Subject: [PATCH] Even more code simplifications.

---
 matcalc/phonon.py  | 9 ++-------
 matcalc/util.py    | 8 +++++---
 tests/test_util.py | 6 +++---
 3 files changed, 10 insertions(+), 13 deletions(-)

diff --git a/matcalc/phonon.py b/matcalc/phonon.py
index 9c95db8..2672ffb 100644
--- a/matcalc/phonon.py
+++ b/matcalc/phonon.py
@@ -71,14 +71,9 @@ def calc(self, structure) -> dict:
         phonon = phonopy.Phonopy(cell, self.supercell_matrix)
         phonon.generate_displacements(distance=self.atom_disp)
         disp_supercells = phonon.supercells_with_displacements
-        forces = [
-            _calc_forces(self.calculator, supercell)
-            for supercell in [phonon.supercell, *disp_supercells]
-            if supercell is not None
+        phonon.forces = [
+            _calc_forces(self.calculator, supercell) for supercell in disp_supercells if supercell is not None
         ]
-        # parallel = Parallel(n_jobs=1)
-        # forces = parallel(delayed(_calc_forces)(self.calculator, s) for s in structure_list)
-        phonon.forces = forces[1:]
         phonon.produce_force_constants()
         phonon.run_mesh()
         phonon.run_thermal_properties(t_step=self.t_step, t_max=self.t_max, t_min=self.t_min)
diff --git a/matcalc/util.py b/matcalc/util.py
index f1023ae..5ab69e6 100644
--- a/matcalc/util.py
+++ b/matcalc/util.py
@@ -5,10 +5,12 @@
 
 
 @functools.lru_cache
-def get_calculator(name: str, **kwargs):
+def get_universal_calculator(name: str, **kwargs):
     """
-    Helper method to get some well-known calculators. Note that imports should be within the if statements to ensure
-    that all these are optional.
+    Helper method to get some well-known **universal** calculators. Note that imports should be within the if
+    statements to ensure that all these are optional. It should be stressed that this method is for universal
+    calculators encompassing a wide swath of the periodic table only. Though matcalc can be used with any MLIP, it is
+    not the intention for this method to provide a listing of all MLIPs.
 
     Args:
         name (str): Name of calculator.
diff --git a/tests/test_util.py b/tests/test_util.py
index 079cc9a..d292b7b 100644
--- a/tests/test_util.py
+++ b/tests/test_util.py
@@ -1,12 +1,12 @@
 import pytest
 
-from matcalc.util import get_calculator
+from matcalc.util import get_universal_calculator
 from ase.calculators.calculator import Calculator
 
 
 def test_get_calculator():
     for name in ("M3GNet", "M3GNet-MP-2021.2.8-PES", "CHGNet"):
-        calc = get_calculator(name)
+        calc = get_universal_calculator(name)
         assert isinstance(calc, Calculator)
     with pytest.raises(ValueError, match="Unsupported model name"):
-        get_calculator("whatever")
+        get_universal_calculator("whatever")