diff --git a/docs/tutorial/getting-started_1.rst b/docs/tutorial/getting-started_1.rst index 80d1ff1..35377c5 100644 --- 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 new file mode 100644 index 0000000..aa395db --- /dev/null +++ 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 new file mode 100644 index 0000000..6eacbfb --- /dev/null +++ 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 new file mode 100644 index 0000000..efd89e5 --- /dev/null +++ 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 new file mode 100644 index 0000000..e10a467 --- /dev/null +++ b/examples/CPtrain/cptrain_pred_v3/dipole_10ps_ref/total_dipole.txt @@ -0,0 +1,1004 @@ +# index dipole_x dipole_y dipole_z +#UNITCELL [Ang] 12.911606431431386 0.0 0.0 0.0 12.911606431431386 0.0 0.0 0.0 12.911606431431386 +#TEMPERATURE [K] 300.0 +#TIMESTEP [fs] MOLECULE_DIPOLE [Debye] +0 -11.498817205429077 4.416203200817108 12.73813509941101 +1 7.73683688044548 -13.149782419204712 8.819810032844543 +2 -5.64206075668335 -4.162279695272446 21.33915936946869 +3 -7.9850685596466064 -14.98707389831543 5.61876654624939 +4 2.8048162162303925 6.9432530999183655 14.517352104187012 +5 -7.912435472011566 18.114534378051758 -0.6833568811416626 +6 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