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docs: move arg docs from Variant to sub Arguments (#4369)
See deepmodeling/dargs#82
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit
- **Documentation**
- Enhanced documentation for various descriptor arguments and fitting
configurations, improving clarity and usability.
- Added detailed descriptions for descriptors related to the smooth
edition of Deep Potential.
- Updated registration of descriptor arguments to include new
documentation strings for better guidance on functionality and expected
parameters.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
doc_loc_frame="Defines a local frame at each atom, and the compute the descriptor as local coordinates under this frame."
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doc_se_e2_a="Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor."
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doc_se_e2_r="Used by the smooth edition of Deep Potential. Only the distance between atoms is used to construct the descriptor."
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doc_se_e3="Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Three-body embedding will be used by this descriptor."
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doc_se_a_tpe="Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Type embedding will be used by this descriptor."
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doc_se_atten="Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism will be used by this descriptor."
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doc_se_atten_v2="Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism with new modifications will be used by this descriptor."
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doc_se_a_mask="Used by the smooth edition of Deep Potential. It can accept a variable number of atoms in a frame (Non-PBC system). *aparam* are required as an indicator matrix for the real/virtual sign of input atoms."
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doc_hybrid="Concatenate of a list of descriptors as a new descriptor."
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# fitting
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doc_ener="Fit an energy model (potential energy surface)."
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doc_dos="Fit a density of states model. The total density of states / site-projected density of states labels should be provided by `dos.npy` or `atom_dos.npy` in each data system. The file has number of frames lines and number of energy grid columns (times number of atoms in `atom_dos.npy`). See `loss` parameter."
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doc_dipole="Fit an atomic dipole model. Global dipole labels or atomic dipole labels for all the selected atoms (see `sel_type`) should be provided by `dipole.npy` in each data system. The file either has number of frames lines and 3 times of number of selected atoms columns, or has number of frames lines and 3 columns. See `loss` parameter."
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doc_polar="Fit an atomic polarizability model. Global polarizazbility labels or atomic polarizability labels for all the selected atoms (see `sel_type`) should be provided by `polarizability.npy` in each data system. The file with has number of frames lines and 9 times of number of selected atoms columns, or has number of frames lines and 9 columns. See `loss` parameter."
doc_sel_a="A list of integers. The length of the list should be the same as the number of atom types in the system. `sel_a[i]` gives the selected number of type-i neighbors. The full relative coordinates of the neighbors are used by the descriptor."
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doc_sel_r="A list of integers. The length of the list should be the same as the number of atom types in the system. `sel_r[i]` gives the selected number of type-i neighbors. Only relative distance of the neighbors are used by the descriptor. sel_a[i] + sel_r[i] is recommended to be larger than the maximally possible number of type-i neighbors in the cut-off radius."
doc_sel='This parameter set the number of selected neighbors for each type of atom. It can be:\n\n\
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- `list[int]`. The length of the list should be the same as the number of atom types in the system. `sel[i]` gives the selected number of type-i neighbors. `sel[i]` is recommended to be larger than the maximally possible number of type-i neighbors in the cut-off radius. It is noted that the total sel value must be less than 4096 in a GPU environment.\n\n\
doc_sel='This parameter set the number of selected neighbors for each type of atom. It can be:\n\n\
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- `list[int]`. The length of the list should be the same as the number of atom types in the system. `sel[i]` gives the selected number of type-i neighbors. `sel[i]` is recommended to be larger than the maximally possible number of type-i neighbors in the cut-off radius. It is noted that the total sel value must be less than 4096 in a GPU environment.\n\n\
doc_sel='This parameter set the number of selected neighbors for each type of atom. It can be:\n\n\
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- `list[int]`. The length of the list should be the same as the number of atom types in the system. `sel[i]` gives the selected number of type-i neighbors. `sel[i]` is recommended to be larger than the maximally possible number of type-i neighbors in the cut-off radius. It is noted that the total sel value must be less than 4096 in a GPU environment.\n\n\
doc_smooth_type_embedding=f"Whether to use smooth process in attention weights calculation. {doc_only_tf_supported} When using stripped type embedding, whether to dot smooth factor on the network output of type embedding to keep the network smooth, instead of setting `set_davg_zero` to be True."
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doc_set_davg_zero="Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used"
doc_set_davg_zero="Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used"
doc_sel='This parameter sets the number of selected neighbors for each type of atom. It can be:\n\n\
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- `list[int]`. The length of the list should be the same as the number of atom types in the system. `sel[i]` gives the selected number of type-i neighbors. `sel[i]` is recommended to be larger than the maximally possible number of type-i neighbors in the cut-off radius. It is noted that the total sel value must be less than 4096 in a GPU environment.\n\n\
doc_descrpt_type=f"The type of the descriptor. See explanation below. \n\n\
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- {link_lf}: Defines a local frame at each atom, and the compute the descriptor as local coordinates under this frame.\n\n\
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- {link_se_e2_a}: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor.\n\n\
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- {link_se_e2_r}: Used by the smooth edition of Deep Potential. Only the distance between atoms is used to construct the descriptor.\n\n\
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- {link_se_e3}: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Three-body embedding will be used by this descriptor.\n\n\
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- {link_se_a_tpe}: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Type embedding will be used by this descriptor.\n\n\
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- {link_se_atten}: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism will be used by this descriptor.\n\n\
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- {link_se_atten_v2}: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism with new modifications will be used by this descriptor.\n\n\
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- {link_se_a_mask}: Used by the smooth edition of Deep Potential. It can accept a variable number of atoms in a frame (Non-PBC system). *aparam* are required as an indicator matrix for the real/virtual sign of input atoms. \n\n\
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- {link_hybrid}: Concatenate of a list of descriptors as a new descriptor."
doc_neuron="The number of neurons in each hidden layers of the fitting net. When two hidden layers are of the same size, a skip connection is built."
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doc_activation_function=f'The activation function in the fitting net. Supported activation functions are {list_to_doc(ACTIVATION_FN_DICT.keys())} Note that "gelu" denotes the custom operator version, and "gelu_tf" denotes the TF standard version. If you set "None" or "none" here, no activation function will be used.'
doc_neuron="The number of neurons in each hidden layers of the fitting net. When two hidden layers are of the same size, a skip connection is built."
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doc_activation_function=f'The activation function in the fitting net. Supported activation functions are {list_to_doc(ACTIVATION_FN_DICT.keys())} Note that "gelu" denotes the custom operator version, and "gelu_tf" denotes the TF standard version. If you set "None" or "none" here, no activation function will be used.'
@@ -1687,11 +1686,7 @@ def fitting_dipole():
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# YWolfeee: Delete global polar mode, merge it into polar mode and use loss setting to support.
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deffitting_variant_type_args():
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doc_descrpt_type="The type of the fitting. See explanation below. \n\n\
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- `ener`: Fit an energy model (potential energy surface).\n\n\
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- `dos` : Fit a density of states model. The total density of states / site-projected density of states labels should be provided by `dos.npy` or `atom_dos.npy` in each data system. The file has number of frames lines and number of energy grid columns (times number of atoms in `atom_dos.npy`). See `loss` parameter. \n\n\
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- `dipole`: Fit an atomic dipole model. Global dipole labels or atomic dipole labels for all the selected atoms (see `sel_type`) should be provided by `dipole.npy` in each data system. The file either has number of frames lines and 3 times of number of selected atoms columns, or has number of frames lines and 3 columns. See `loss` parameter.\n\n\
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- `polar`: Fit an atomic polarizability model. Global polarizazbility labels or atomic polarizability labels for all the selected atoms (see `sel_type`) should be provided by `polarizability.npy` in each data system. The file with has number of frames lines and 9 times of number of selected atoms columns, or has number of frames lines and 9 columns. See `loss` parameter.\n\n"
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