Update stats headers

janus_core/md.py

@@ -344,10 +344,9 @@ def get_log_header() -> str:
             Header for molecular dynamics log.
         """
         log_header = (
-            "Step | real time[s] | Time [fs] | Epot/N [eV] | Ekin/N [eV] | "
-            "c_T [eV/K] | Etot/N [eV] | Density [g/cm^3] | Volume [A^3] | "
-            "Pressure [bar] | Pxx [bar] | Pyy [bar] | Pzz[bar] | Pyz[bar] | "
-            "Pxz[bar] | Pxy[bar]"
+            "Step | Real Time [s] | Time [fs] | Epot/N [eV] | Ekin/N [eV] | "
+            "T [K] | Etot/N [eV] | Density [g/cm^3] | Volume [A^3] | P [bar] | "
+            "Pxx [bar] | Pyy [bar] | Pzz [bar] | Pyz [bar] | Pxz [bar] | Pxy [bar]"
         )
 
         return log_header
@@ -363,7 +362,7 @@ def get_log_stats(self) -> str:
         """
         e_pot = self.dyn.atoms.get_potential_energy() / self.n_atoms
         e_kin = self.dyn.atoms.get_kinetic_energy() / self.n_atoms
-        c_T = e_kin / (1.5 * units.kB)  # pylint: disable=invalid-name
+        current_temp = e_kin / (1.5 * units.kB)
 
         time = self.offset * self.timestep + self.dyn.get_time() / units.fs
         step = self.offset + self.dyn.nsteps
@@ -401,7 +400,7 @@ def get_log_stats(self) -> str:
 
         log_stats = (
             f"{step:10d} {real_time.total_seconds():.3f} {time:13.2f} {e_pot:.3e} "
-            f"{e_kin:.3e} {c_T:.3f} {e_pot + e_kin:.3e} {density:.3f} "
+            f"{e_kin:.3e} {current_temp:.3f} {e_pot + e_kin:.3e} {density:.3f} "
             f"{volume:.3e} {pressure:.3e} {pressure_tensor[0]:.3e} "
             f"{pressure_tensor[1]:.3e} {pressure_tensor[2]:.3e} "
             f"{pressure_tensor[3]:.3e} {pressure_tensor[4]:.3e} "
@@ -611,7 +610,7 @@ def get_log_header() -> str:
             Header for molecular dynamics log.
         """
         log_header = MolecularDynamics.get_log_header()
-        return log_header + " | Pressure[bar] | T [K]"
+        return log_header + " | Target P [bar] | Target T [K]"
 
 
 class NVT(MolecularDynamics):
@@ -689,7 +688,7 @@ def get_log_header() -> str:
             Header for molecular dynamics log.
         """
         log_header = MolecularDynamics.get_log_header()
-        return log_header + " | T [K]"
+        return log_header + " | Target T [K]"
 
 
 class NVE(MolecularDynamics):
@@ -800,7 +799,7 @@ def get_log_header() -> str:
             Header for molecular dynamics log.
         """
         log_header = MolecularDynamics.get_log_header()
-        return log_header + " | T [K]"
+        return log_header + " | Target T [K]"
 
 
 class NPH(NPT):

tests/test_md.py

@@ -78,7 +78,7 @@ def test_npt():
 
         with open(stats_path, encoding="utf8") as stats_file:
             lines = stats_file.readlines()
-            assert "Pressure[bar] | T [K]" in lines[0]
+            assert "Target P [bar] | Target T [K]" in lines[0]
             assert len(lines) == 5
     finally:
         restart_path_1.unlink(missing_ok=True)
@@ -246,7 +246,7 @@ def test_restart(tmp_path):
 
     with open(stats_path, encoding="utf8") as stats_file:
         lines = stats_file.readlines()
-        assert " | T [K]" in lines[0]
+        assert " | Target T [K]" in lines[0]
         # Includes step 0, and step 4 from restart
         assert len(lines) == 11
         assert 8 == int(lines[-1].split()[0])

tests/test_md_cli.py

@@ -103,7 +103,7 @@ def test_md_log(tmp_path, caplog):
             assert init_volume == pytest.approx(final_volume)
 
             # Test constant temperature
-            assert lines[0].split(" | ")[16] == "T [K]\n"
+            assert lines[0].split(" | ")[16] == "Target T [K]\n"
             init_temp = float(lines[1].split()[16])
             final_temp = float(lines[-1].split()[16])
             assert init_temp == 300.0