From ea3a3fd4f171e706a39840f9ac76aebd474ab849 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 28 Feb 2024 23:50:13 -0500 Subject: [PATCH] docs: apply type_one_side=True to `se_a` and `se_r` (#3364) Fix #2265. Signed-off-by: Jinzhe Zeng (cherry picked from commit 84d0576b1a7330bb1fdace2ca6358734c224ee5b) Signed-off-by: Jinzhe Zeng --- doc/model/train-se-e2-r.md | 1 + doc/train/multi-task-training.md | 5 +++-- examples/dos/train/input.json | 1 + examples/fparam/train/input.json | 1 + examples/fparam/train/input_aparam.json | 1 + examples/nopbc/train/input.json | 1 + examples/spin/se_e2_a/input.json | 1 + examples/water/d3/input.json | 1 + examples/water/dplr/train/dw.json | 1 + examples/water/dplr/train/ener.json | 1 + examples/water/hybrid/input.json | 2 ++ examples/water/se_e2_a/input.json | 1 + examples/water/se_e2_a_mixed_prec/input.json | 1 + examples/water/se_e2_r/input.json | 1 + examples/water/zbl/input.json | 1 + examples/water_multi_task/ener_dipole/input.json | 1 + examples/water_tensor/dipole/dipole_input.json | 1 + examples/water_tensor/polar/polar_input.json | 1 + examples/zinc_protein/zinc_se_a_mask.json | 1 + 19 files changed, 22 insertions(+), 2 deletions(-) diff --git a/doc/model/train-se-e2-r.md b/doc/model/train-se-e2-r.md index f2f990b16a..8bb9548423 100644 --- a/doc/model/train-se-e2-r.md +++ b/doc/model/train-se-e2-r.md @@ -55,6 +55,7 @@ The training input script is very similar to that of [`se_e2_a`](train-se-e2-a.m "rcut_smth": 0.50, "rcut": 6.00, "neuron": [5, 10, 20], + "type_one_side": true, "resnet_dt": false, "seed": 1, "_comment": " that's all" diff --git a/doc/train/multi-task-training.md b/doc/train/multi-task-training.md index c647e6905e..d569375ea3 100644 --- a/doc/train/multi-task-training.md +++ b/doc/train/multi-task-training.md @@ -70,15 +70,16 @@ You can first train a multi-task model using input script with the following {re "rcut_smth": 0.5, "rcut": 6.0, "neuron": [25, 50, 100], + "type_one_side": true }, "fitting_net_dict": { "water_dipole": { "type": "dipole", - "neuron": [100, 100, 100], + "neuron": [100, 100, 100] }, "water_ener": { "neuron": [240, 240, 240], - "resnet_dt": true, + "resnet_dt": true } }, } diff --git a/examples/dos/train/input.json b/examples/dos/train/input.json index f2094c18a6..327a9c3aff 100644 --- a/examples/dos/train/input.json +++ b/examples/dos/train/input.json @@ -17,6 +17,7 @@ ], "resnet_dt": false, "axis_neuron": 8, + "type_one_side": true, "precision": "float64", "seed": 1 }, diff --git a/examples/fparam/train/input.json b/examples/fparam/train/input.json index a81051f459..f881dff3ca 100644 --- a/examples/fparam/train/input.json +++ b/examples/fparam/train/input.json @@ -16,6 +16,7 @@ ], "resnet_dt": false, "axis_neuron": 8, + "type_one_side": true, "precision": "float64", "seed": 1 }, diff --git a/examples/fparam/train/input_aparam.json b/examples/fparam/train/input_aparam.json index fdc53706b9..93a34f7305 100644 --- a/examples/fparam/train/input_aparam.json +++ b/examples/fparam/train/input_aparam.json @@ -16,6 +16,7 @@ ], "resnet_dt": false, "axis_neuron": 8, + "type_one_side": true, "precision": "float64", "seed": 1 }, diff --git a/examples/nopbc/train/input.json b/examples/nopbc/train/input.json index 2c33791d45..491a7e1476 100644 --- a/examples/nopbc/train/input.json +++ b/examples/nopbc/train/input.json @@ -22,6 +22,7 @@ ], "resnet_dt": false, "axis_neuron": 12, + "type_one_side": true, "seed": 1, "_comment2": " that's all" }, diff --git a/examples/spin/se_e2_a/input.json b/examples/spin/se_e2_a/input.json index f9e0988163..8d124d1fc4 100644 --- a/examples/spin/se_e2_a/input.json +++ b/examples/spin/se_e2_a/input.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water/d3/input.json b/examples/water/d3/input.json index bbe7a2c8a9..e811920f5b 100644 --- a/examples/water/d3/input.json +++ b/examples/water/d3/input.json @@ -24,6 +24,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water/dplr/train/dw.json b/examples/water/dplr/train/dw.json index 401e6272f5..038e07abef 100644 --- a/examples/water/dplr/train/dw.json +++ b/examples/water/dplr/train/dw.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 8, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water/dplr/train/ener.json b/examples/water/dplr/train/ener.json index 7b47bfda55..809f1a5ece 100644 --- a/examples/water/dplr/train/ener.json +++ b/examples/water/dplr/train/ener.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 8, + "type_one_side": true, "precision": "float64", "seed": 3458359619, "_comment2": " that's all" diff --git a/examples/water/hybrid/input.json b/examples/water/hybrid/input.json index 2315d26444..dd29c15d9d 100644 --- a/examples/water/hybrid/input.json +++ b/examples/water/hybrid/input.json @@ -23,6 +23,7 @@ ], "resnet_dt": false, "axis_neuron": 4, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" @@ -41,6 +42,7 @@ 20 ], "resnet_dt": false, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment3": " that's all" diff --git a/examples/water/se_e2_a/input.json b/examples/water/se_e2_a/input.json index 46c38ba834..0a24d11549 100644 --- a/examples/water/se_e2_a/input.json +++ b/examples/water/se_e2_a/input.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water/se_e2_a_mixed_prec/input.json b/examples/water/se_e2_a_mixed_prec/input.json index 0382b80b30..f1993f6cc0 100644 --- a/examples/water/se_e2_a_mixed_prec/input.json +++ b/examples/water/se_e2_a_mixed_prec/input.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "seed": 1, "_comment2": " that's all" }, diff --git a/examples/water/se_e2_r/input.json b/examples/water/se_e2_r/input.json index 7fdd1835c6..783b4c7bdb 100644 --- a/examples/water/se_e2_r/input.json +++ b/examples/water/se_e2_r/input.json @@ -19,6 +19,7 @@ 20 ], "resnet_dt": false, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water/zbl/input.json b/examples/water/zbl/input.json index 180a6cc8b5..cb5602d92d 100644 --- a/examples/water/zbl/input.json +++ b/examples/water/zbl/input.json @@ -24,6 +24,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water_multi_task/ener_dipole/input.json b/examples/water_multi_task/ener_dipole/input.json index 9d00adac2e..45b49c5d90 100644 --- a/examples/water_multi_task/ener_dipole/input.json +++ b/examples/water_multi_task/ener_dipole/input.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water_tensor/dipole/dipole_input.json b/examples/water_tensor/dipole/dipole_input.json index b42b9b8465..75497ecefb 100644 --- a/examples/water_tensor/dipole/dipole_input.json +++ b/examples/water_tensor/dipole/dipole_input.json @@ -20,6 +20,7 @@ ], "resnet_dt": false, "axis_neuron": 6, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/water_tensor/polar/polar_input.json b/examples/water_tensor/polar/polar_input.json index ca53182e79..26e4bcf5e9 100644 --- a/examples/water_tensor/polar/polar_input.json +++ b/examples/water_tensor/polar/polar_input.json @@ -21,6 +21,7 @@ ], "resnet_dt": false, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all" diff --git a/examples/zinc_protein/zinc_se_a_mask.json b/examples/zinc_protein/zinc_se_a_mask.json index 04f63aa4ed..8d3c747e08 100644 --- a/examples/zinc_protein/zinc_se_a_mask.json +++ b/examples/zinc_protein/zinc_se_a_mask.json @@ -27,6 +27,7 @@ ], "resnet_dt": true, "axis_neuron": 16, + "type_one_side": true, "precision": "float64", "seed": 1, "_comment2": " that's all"