ToAmano · ToAmano · Mar 8, 2026 · Mar 8, 2026 · Mar 8, 2026 · Mar 8, 2026
diff --git a/docs/tutorial/getting-started_1.rst b/docs/tutorial/getting-started_1.rst
@@ -235,7 +235,7 @@ After the training script is prepared, we can start the training by simply runni
 
 .. code-block:: bash
 
-    CPtrain.py train -i input.yaml
+    CPtrain.py train -i train.yaml
 
 
 The code generates ``stdout`` like

diff --git a/examples/CPtrain/cptrain_pred_v3/README.md b/examples/CPtrain/cptrain_pred_v3/README.md
@@ -0,0 +1 @@
+CPtrain.py pred -i config.yaml
diff --git a/examples/CPtrain/cptrain_pred_v3/config.yaml b/examples/CPtrain/cptrain_pred_v3/config.yaml
@@ -0,0 +1,25 @@
+general:
+    bondfilename: methanol.mol
+    savedir: dipole_10ps/
+    temperature: 300
+    timestep: 0.484
+descriptor:
+    calc: 1
+    directory: ./
+    xyzfilename: IONS+CENTERS+cell_sorted_merge.xyz
+    savedir: dipole_10ps/
+    descmode: 2
+    desctype: allinone
+    haswannier: 1
+    interval: 1
+    desc_coh: 0
+    Rcs: 4
+    Rc: 6
+predict:
+    calc: 1
+    desc_dir: dipole_10ps/
+    model_dir: model_met/
+    device: cpu
+    modelmode: rotate
+    bondspecies: 4
+    save_truey: 0
diff --git a/examples/CPtrain/cptrain_pred_v3/dipole_10ps_ref/input.yaml b/examples/CPtrain/cptrain_pred_v3/dipole_10ps_ref/input.yaml
@@ -0,0 +1,26 @@
+descriptor:
+  Rc: 6
+  Rcs: 4
+  calc: 1
+  desc_coh: 0
+  descmode: 2
+  desctype: allinone
+  directory: ./
+  haswannier: 1
+  interval: 1
+  savedir: dipole_10ps/
+  xyzfilename: IONS+CENTERS+cell_sorted_merge.xyz
+general:
+  bondfilename: methanol.mol
+  itpfilename: methanol.acpype/input_GMX.mol
+  savedir: dipole_10ps/
+  temperature: 300
+  timestep: 0.484
+predict:
+  bondspecies: 4
+  calc: 1
+  desc_dir: dipole_10ps/
+  device: cpu
+  model_dir: model_rotate_methanol/
+  modelmode: rotate
+  save_truey: 0
diff --git a/examples/CPtrain/cptrain_pred_v3/dipole_10ps_ref/total_dipole.txt b/examples/CPtrain/cptrain_pred_v3/dipole_10ps_ref/total_dipole.txt
diff --git a/examples/CPtrain/cptrain_pred_v3/methanol.mol b/examples/CPtrain/cptrain_pred_v3/methanol.mol
@@ -0,0 +1,16 @@
+input_GMX.gro created by acpype (v: 2022.7.21) on Sat Dec 10 16:39:17 2022
+ OpenBabel08222309493D
+
+  6  5  0  0  0  0  0  0  0  0999 V2000
+    0.9400    0.0200   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4700    0.2700   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5800   -0.9500    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5700    0.8000    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0400    0.0200   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.8100    1.1400   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  5  1  0  0  0  0
+  1  3  1  0  0  0  0
+  1  4  1  0  0  0  0
+  2  1  1  0  0  0  0
+  6  2  1  0  0  0  0
+M  END
diff --git a/examples/CPtrain/cptrain_pred_v3/model_met/model_ch.pt b/examples/CPtrain/cptrain_pred_v3/model_met/model_ch.pt
diff --git a/examples/CPtrain/cptrain_pred_v3/model_met/model_co.pt b/examples/CPtrain/cptrain_pred_v3/model_met/model_co.pt
diff --git a/examples/CPtrain/cptrain_pred_v3/model_met/model_o.pt b/examples/CPtrain/cptrain_pred_v3/model_met/model_o.pt
diff --git a/examples/CPtrain/cptrain_pred_v3/model_met/model_oh.pt b/examples/CPtrain/cptrain_pred_v3/model_met/model_oh.pt