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[Feature Request] Add command to check the available model branches in multi-task pre-trained model. #3742

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iProzd opened this issue May 6, 2024 · 0 comments · Fixed by #3796
Closed

[Feature Request] Add command to check the available model branches in multi-task pre-trained model. #3742

iProzd opened this issue May 6, 2024 · 0 comments · Fixed by #3796
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iProzd commented May 6, 2024

Summary

Add command to check the available model branches in multi-task pre-trained model.

Detailed Description

See above.

Further Information, Files, and Links

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@iProzd iProzd self-assigned this May 6, 2024
@iProzd iProzd mentioned this issue May 6, 2024
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@iProzd iProzd linked a pull request May 20, 2024 that will close this issue
feat(pt): Add command to check the available model branches in multi-task pre-trained model(Issue #3742) #3796
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@Chengqian-Zhang Chengqian-Zhang mentioned this issue May 22, 2024
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github-merge-queue bot pushed a commit that referenced this issue May 29, 2024
@Chengqian-Zhang @pre-commit-ci
@coderabbitai @njzjz @iProzd @wanghan-iapcm
feat(pt): Add command to check the available model branches in multi-…
dd7f27a 
…task pre-trained model(Issue #3742) (#3796)

Solve #3742
1. Situation one（The right way to use it）：
`dp --pt show multitask_model.pt model-branch type-map descriptor
fitting-net`
`[2024-05-22 10:38:16,678] DEEPMD INFO    This is a multitask model`
`[2024-05-22 10:38:16,678] DEEPMD INFO Available model branches are
['MPtraj_v026_01-mix-Utype', 'MPtraj_v026_02-mix-Utype',
'MPtraj_v026_03-mix-Utype', 'MPtraj_v026_04-mix-Utype',
'MPtraj_v026_05-mix-Utype', 'MPtraj_v026_06-mix-Utype',
'MPtraj_v026_07-mix-Utype', 'MPtraj_v026_08-mix-Utype',
'MPtraj_v026_09-mix-Utype', 'MPtraj_v026_10-mix-Utype',
'MPtraj_v026_11-mix-Utype']`
`[2024-05-22 10:38:16,679] DEEPMD INFO The type_map of branch
MPtraj_v026_01-mix-Utype is ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O',
'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca',
'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge',
'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru',
'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba',
'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er',
'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg',
'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U',
'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf',
'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv',
'Ts', 'Og', 'Co_U', 'Cr_U', 'Fe_U', 'Mn_U', 'Mo_U', 'Ni_U', 'V_U',
'W_U']`
(skip other branches' output)
`[2024-05-22 10:38:16,679] DEEPMD INFO The descriptor parameter of
branch MPtraj_v026_04-mix-Utype is {'type': 'dpa2', 'repinit':
{'tebd_dim': 256, 'rcut': 9.0, 'rcut_smth': 8.0, 'nsel': 120, 'neuron':
[25, 50, 100], 'axis_neuron': 12, 'activation_function': 'tanh'},
'repformer': {'rcut': 4.0, 'rcut_smth': 3.5, 'nsel': 40, 'nlayers': 12,
'g1_dim': 128, 'g2_dim': 32, 'attn2_hidden': 32, 'attn2_nhead': 4,
'attn1_hidden': 128, 'attn1_nhead': 4, 'axis_neuron': 4,
'activation_function': 'tanh', 'update_h2': False, 'update_g1_has_conv':
True, 'update_g1_has_grrg': True, 'update_g1_has_drrd': True,
'update_g1_has_attn': True, 'update_g2_has_g1g1': False,
'update_g2_has_attn': True, 'update_style': 'res_residual',
'update_residual': 0.01, 'update_residual_init': 'norm',
'attn2_has_gate': True}, 'add_tebd_to_repinit_out': False}`
(skip other branches' output)
`[2024-05-22 10:38:16,679] DEEPMD INFO The fitting_net parameter of
branch MPtraj_v026_01-mix-Utype is {'neuron': [240, 240, 240],
'activation_function': 'tanh', 'resnet_dt': True, 'seed': 1, '_comment':
" that's all"}`
(skip other branches' output)

2. Situation two (`singletask_model.pt` is not a multi-task pre-trained
model)
`dp --pt show singletask_model.pt model-branch type-map descriptor
fitting-net`
`[2024-05-22 10:43:11,642] DEEPMD INFO    This is a singletask model`
`RuntimeError: The 'model-branch' option requires a multitask model. The
provided model does not meet this criterion.`

3. Situation three(using tf backend)
`dp show multitask_model.pt model-branch`
`RuntimeError: unknown command list-model-branch`

4. Frozen model file with a .pth extension are used in the same way as
checkpoint file with a .pt extension.
`dp --pt show frozen_model.pth type-map descriptor fitting-net`
`[2024-05-22 10:46:26,365] DEEPMD INFO    This is a singletask model`
`[2024-05-22 10:46:26,365] DEEPMD INFO The type_map is ['H', 'He', 'Li',
'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S',
'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni',
'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr',
'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te',
'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os',
'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra',
'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm',
'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn',
'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', 'Co_U', 'Cr_U', 'Fe_U', 'Mn_U',
'Mo_U', 'Ni_U', 'V_U', 'W_U']`
`[2024-05-22 10:46:26,365] DEEPMD INFO The descriptor parameter is
{'type': 'dpa2', 'repinit': {'tebd_dim': 256, 'rcut': 9.0, 'rcut_smth':
8.0, 'nsel': 120, 'neuron': [25, 50, 100], 'axis_neuron': 12,
'activation_function': 'tanh'}, 'repformer': {'rcut': 4.0, 'rcut_smth':
3.5, 'nsel': 40, 'nlayers': 12, 'g1_dim': 128, 'g2_dim': 32,
'attn2_hidden': 32, 'attn2_nhead': 4, 'attn1_hidden': 128,
'attn1_nhead': 4, 'axis_neuron': 4, 'activation_function': 'tanh',
'update_h2': False, 'update_g1_has_conv': True, 'update_g1_has_grrg':
True, 'update_g1_has_drrd': True, 'update_g1_has_attn': True,
'update_g2_has_g1g1': False, 'update_g2_has_attn': True, 'update_style':
'res_residual', 'update_residual': 0.01, 'update_residual_init': 'norm',
'attn2_has_gate': True}, 'add_tebd_to_repinit_out': False}`
`[2024-05-22 10:46:26,365] DEEPMD INFO The fitting_net parameter is
{'neuron': [240, 240, 240], 'activation_function': 'tanh', 'resnet_dt':
True, 'seed': 1, '_comment': " that's all"}`

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

- **New Features**
- Introduced `--list-model-branch` command-line argument for listing
model branches of a multitask pretrained model.
- Added functionality to display model information based on specified
attributes.

- **Documentation**
- Updated documentation to include new command `--list-model-branch` for
checking available model branches in a multitask pre-trained model.

- **Tests**
- Added test cases for single-task and multi-task models, including
model configurations, training, and displaying model information for
checkpointed and frozen models.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Duo <50307526+iProzd@users.noreply.github.com>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
@njzjz njzjz closed this as completed May 29, 2024
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enhancement
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DeePMD-3.0.0 beta release
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@njzjz @iProzd