update print

Author: mushroomfire

src/mdapy/md_elastic.py

@@ -125,16 +125,19 @@ def print(self) -> None:
         c11, c12, c44 = self.cubic_average()
         K, G = (c11 + 2 * c12) / 3.0, (c11 - c12 + 3 * c44) / 5.0
         E = 9 * K * G / (3 * K + G) if (3 * K + G) > 0 else 0.0
-        print(f"MDElastic @ T={self.temperature:.0f} K ({self.ensemble}):")
-        print(f"  V_eq           = {self.V_eq:.3f} A^3")
-        print(f"  T_actual       = {self.T_actual:.1f} K")
-        print(f"  reference sigma= {np.array2string(self.stress_ref, precision=3)} GPa")
-        print(f"  C11 (cubic avg)= {c11:.2f} GPa")
-        print(f"  C12 (cubic avg)= {c12:.2f} GPa")
-        print(f"  C44 (cubic avg)= {c44:.2f} GPa")
-        print(f"  K (V)          = {K:.2f} GPa")
-        print(f"  G (V)          = {G:.2f} GPa")
-        print(f"  E              = {E:.2f} GPa")
+        lines = [
+            f"MDElastic @ T={self.temperature:.0f} K ({self.ensemble}):",
+            f"  V_eq           = {self.V_eq:.3f} A^3",
+            f"  T_actual       = {self.T_actual:.1f} K",
+            f"  reference sigma= {np.array2string(self.stress_ref, precision=3)} GPa",
+            f"  C11 (cubic avg)= {c11:.2f} GPa",
+            f"  C12 (cubic avg)= {c12:.2f} GPa",
+            f"  C44 (cubic avg)= {c44:.2f} GPa",
+            f"  K (V)          = {K:.2f} GPa",
+            f"  G (V)          = {G:.2f} GPa",
+            f"  E              = {E:.2f} GPa",
+        ]
+        print("\n".join(lines), flush=True)
 
 
 # ============================================================
@@ -766,7 +769,8 @@ def scan_parallel(
         if not quiet:
             print(
                 f"[MDElastic.scan_parallel] phase 1: {len(ref_tasks)} ref runs "
-                f"on {n_workers_ref} workers x {n_threads_ref} threads ..."
+                f"on {n_workers_ref} workers x {n_threads_ref} threads ...",
+                flush=True,
             )
         ctx = _mp.get_context("spawn")
         with ProcessPoolExecutor(max_workers=n_workers_ref, mp_context=ctx) as ex:
@@ -783,7 +787,8 @@ def scan_parallel(
         if not quiet:
             print(
                 f"[MDElastic.scan_parallel] phase 2: {len(deform_tasks)} deformation "
-                f"runs on {n_workers_def} workers x {n_threads_def} threads ..."
+                f"runs on {n_workers_def} workers x {n_threads_def} threads ...",
+                flush=True,
             )
         with ProcessPoolExecutor(max_workers=n_workers_def, mp_context=ctx) as ex:
             def_results = list(ex.map(_run_deform_segment, deform_tasks))
@@ -1074,7 +1079,8 @@ def _execute_single(self) -> MDElasticResult:
         if not self.quiet:
             print(
                 f"[MDElastic] T={self.temperature} K reference "
-                f"({self.thermostat}, ensemble={self.ensemble}) ..."
+                f"({self.thermostat}, ensemble={self.ensemble}) ...",
+                flush=True,
             )
         ref = _run_reference_segment(self._build_reference_args())
 
@@ -1088,7 +1094,8 @@ def _execute_single(self) -> MDElasticResult:
         if not self.quiet:
             print(
                 f"[MDElastic] T={self.temperature} K: "
-                f"{len(deform_args)} deformations on {n_w} workers ..."
+                f"{len(deform_args)} deformations on {n_w} workers ...",
+                flush=True,
             )
         if n_w > 1:
             ctx = _mp.get_context("spawn")

src/mdapy/qha_elastic.py

@@ -609,7 +609,8 @@ def _build_grid(self) -> None:
                 f"crystal_class={self.crystal_class}, "
                 f"force_constants={self.force_constants_method}, "
                 f"supercell={self.supercell}, "
-                f"V0={self._ref_volume:.3f} A^3"
+                f"V0={self._ref_volume:.3f} A^3",
+                flush=True,
             )
 
     # ----------------------------------------------------------
@@ -648,7 +649,8 @@ def run(self) -> None:
                     f"[QHAElastic] run {k + 1}/{len(self.unique_cells)}: "
                     f"V_strain={uc['V_strain']:+.3f}, "
                     f"E_static={uc['E_static']:.4f} eV, "
-                    f"n_disp={uc['n_disp']}"
+                    f"n_disp={uc['n_disp']}",
+                    flush=True,
                 )
 
     # ----------------------------------------------------------
@@ -761,13 +763,15 @@ def export_inputs(self, root: Union[str, os.PathLike]) -> None:
                     f"[QHAElastic] exported {len(self.unique_cells)} POSCAR files "
                     f"to {root}/. Run VASP DFPT (IBRION=8) on each, drop "
                     f"vasprun.xml back into the same directory, then call "
-                    f"qha.import_results({root!r})."
+                    f"qha.import_results({root!r}).",
+                    flush=True,
                 )
             else:
                 print(
                     f"[QHAElastic] exported {len(self.unique_cells)} unique unitcells "
                     f"to {root}/. Run VASP static SCF in each */static and each "
-                    f"*/disp-NNN subdirectory."
+                    f"*/disp-NNN subdirectory.",
+                    flush=True,
                 )
 
     def import_results(self, root: Union[str, os.PathLike]) -> None:
@@ -840,7 +844,10 @@ def import_results(self, root: Union[str, os.PathLike]) -> None:
                 uc["phonon"].produce_force_constants(show_drift=False)
 
         if not self.quiet:
-            print(f"[QHAElastic] imported {len(self.unique_cells)} VASP results.")
+            print(
+                f"[QHAElastic] imported {len(self.unique_cells)} VASP results.",
+                flush=True,
+            )
 
     # ----------------------------------------------------------
     # Post-processing
@@ -1438,20 +1445,20 @@ def _read_dfpt_force_constants(vasprun: Path) -> np.ndarray:
     # unit.calc = nep
     # fy = FIRE(unit, optimize_cell=True, hydrostatic_strain=True)
     # assert fy.run(fmax=1e-4, steps=1000, show_process=False)
+    calc = NEP("compare_qha_md/nep_gen400000.txt")
     unit = System("compare_qha_md/Ni.POSCAR")
     qha_dft = QHAElastic(
         unit,
-        calc=unit.calc,
         t_min=0,
         t_max=1000,
         t_step=100,
         volume_strains=(-0.06, -0.03, 0.0, 0.03, 0.06),
-        strain_values=(-0.02, -0.01, 0.0, 0.01, 0.02),
+        strain_values=(-0.02, 0.0, 0.02),
         supercell=(2, 2, 2),
         mesh=(10, 10, 10),
     )
-    qha_dft.export_inputs("compare_qha_md/dft_out_new")
-    # qha_dft.import_results("compare_qha_md/dft_out")
-    # df = qha_dft.compute()
-    # qha_dft.plot()
-    # plt.show()
+    # qha_dft.export_inputs("compare_qha_md/nospin")
+    qha_dft.import_results("compare_qha_md/nospin")
+    df = qha_dft.compute()
+    qha_dft.plot()
+    plt.show()