feat pt : Support property fitting #3867
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WalkthroughWalkthroughThe recent updates enhance the DeepMD framework by introducing new classes and methods focused on property fitting and evaluation. Key additions include the Changes
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Actionable comments posted: 3
Outside diff range and nitpick comments (8)
deepmd/pt/train/training.py (6)
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366-366: Use the simplified method to access dictionary values.- config.get("learning_rate_dict", None) + config.get("learning_rate_dict")Also applies to: 452-452
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470-470: Remove assignments to unused variables to clean up the code.- ntest = model_params.get("data_bias_nsample", 1) - old_type_map, new_type_map = ( - _model_params["type_map"], - _model_params["new_type_map"], - )Also applies to: 586-586
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688-688: Use context managers for file operations to ensure proper resource management.- fout = open(self.disp_file, mode="w", buffering=1) + with open(self.disp_file, mode="w", buffering=1) as fout: - fout1 = open(record_file, mode="w", buffering=1) + with open(record_file, mode="w", buffering=1) as fout1:Also applies to: 692-692
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734-737: Simplify the conditional assignment using a ternary operator.- if _step_id < self.warmup_steps: - pref_lr = _lr.start_lr - else: - pref_lr = cur_lr + pref_lr = _lr.start_lr if _step_id < self.warmup_steps else cur_lr
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844-844: Rename the unused loop control variable to_to indicate it is intentionally unused.- for ii in range(valid_numb_batch): + for _ in range(valid_numb_batch):
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1115-1115: Use direct key checks in dictionaries instead of checking against the keys list.- if key in dict.keys(): + if key in dict:deepmd/utils/argcheck.py (2)
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75-75: Specifystacklevelinwarnings.warnto improve the clarity of the warning's origin.- warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning) + warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning, stacklevel=2)Tools
Ruff
2536-2536: Local variable
baseis assigned to but never used (F841)Remove assignment to unused variable
base
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1171-1171: Remove unused variable assignments to clean up the code.- link_lf = make_link("loc_frame", "model/descriptor[loc_frame]") - link_se_e2_a = make_link("se_e2_a", "model/descriptor[se_e2_a]") - link_se_e2_r = make_link("se_e2_r", "model/descriptor[se_e2_r]") - link_se_e3 = make_link("se_e3", "model/descriptor[se_e3]") - link_se_a_tpe = make_link("se_a_tpe", "model/descriptor[se_a_tpe]") - link_hybrid = make_link("hybrid", "model/descriptor[hybrid]") - link_se_atten = make_link("se_atten", "model/descriptor[se_atten]") - link_se_atten_v2 = make_link("se_atten_v2", "model/descriptor[se_atten_v2]")Also applies to: 1172-1172, 1173-1173, 1174-1174, 1175-1175, 1176-1176, 1177-1177, 1178-1178
Tools
Ruff
2536-2536: Local variable
baseis assigned to but never used (F841)Remove assignment to unused variable
base
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3867 +/- ##
==========================================
+ Coverage 83.01% 83.06% +0.05%
==========================================
Files 524 532 +8
Lines 51642 51971 +329
Branches 3030 3030
==========================================
+ Hits 42871 43171 +300
- Misses 7825 7855 +30
+ Partials 946 945 -1 ☔ View full report in Codecov by Sentry. |
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Actionable comments posted: 3
Outside diff range and nitpick comments (10)
deepmd/pt/utils/stat.py (4)
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88-88: Avoid using mutable data structures for default arguments.- def compute_output_stats(merged, ntypes, keys=["energy"], stat_file_path=None, rcond=None, preset_bias=None, model_forward=None, intensive=False): + def compute_output_stats(merged, ntypes, keys=None, stat_file_path=None, rcond=None, preset_bias=None, model_forward=None, intensive=False): + if keys is None: + keys = ["energy"]
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154-154: Remove the unused variablenatomsto clean up the code.- natoms = system["natoms"],
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238-238: Avoid using mutable data structures for default arguments.- def compute_output_stats_global(sampled, ntypes, keys=["energy"], rcond=None, preset_bias=None, model_pred=None, intensive=False): + def compute_output_stats_global(sampled, ntypes, keys=None, rcond=None, preset_bias=None, model_pred=None, intensive=False): + if keys is None: + keys = ["energy"]
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292-292: Usekey in dictinstead ofkey in dict.keys()for a more Pythonic and efficient approach.- if kk in preset_bias.keys() + if kk in preset_bias - for kk in keys.keys() + for kk in keys - for kk in bias_atom_e.keys() + for kk in bias_atom_e - for kk in merged_natoms.keys() + for kk in merged_natoms - for kk in model_pred.keys() + for kk in model_predAlso applies to: 335-335, 344-344, 449-449, 491-491, 497-497, 499-499, 504-504
deepmd/pt/train/training.py (6)
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367-367: Useconfig.get("learning_rate_dict")instead ofconfig.get("learning_rate_dict", None)as it is cleaner and the default return ofgetisNone.- config.get("learning_rate_dict", None) + config.get("learning_rate_dict")Also applies to: 453-453
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471-471: Remove assignment to unused variablesntestandold_type_map, which are declared but never used.- ntest = model_params.get("data_bias_nsample", 1) - old_type_map, new_type_map = ( - _model_params["type_map"], - _model_params["new_type_map"], - )Also applies to: 587-587
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526-526: Usekey in dictinstead ofkey in dict.keys()for checking key existence in a dictionary, which is more Pythonic and efficient.- key in dict.keys() + key in dictAlso applies to: 1116-1116
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689-689: Use context handlers for file operations to ensure that files are properly closed after their scope ends, which improves code safety and readability.- fout = open(self.disp_file, mode="w", buffering=1) + with open(self.disp_file, mode="w", buffering=1) as fout: - fout1 = open(record_file, mode="w", buffering=1) + with open(record_file, mode="w", buffering=1) as fout1:Also applies to: 693-693
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735-738: Simplify the conditional assignment forpref_lrusing a ternary operator, which makes the code more concise.- if _step_id < self.warmup_steps: - pref_lr = _lr.start_lr - else: - pref_lr = cur_lr + pref_lr = _lr.start_lr if _step_id < self.warmup_steps else cur_lr
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845-845: Rename the unused loop control variableiito_to indicate that it is intentionally unused.- for ii in range(valid_numb_batch): + for _ in range(valid_numb_batch):
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Actionable comments posted: 6
Outside diff range and nitpick comments (16)
deepmd/pt/utils/stat.py (4)
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88-88: Avoid using mutable default structures for argument defaults. Replace withNoneand initialize within the function.- preset_bias: Optional[Dict[str, List[Optional[torch.Tensor]]]] = {}, + preset_bias: Optional[Dict[str, List[Optional[torch.Tensor]]]] = None, + if preset_bias is None: + preset_bias = {},Also applies to: 238-238
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154-154: Remove the unused variablenatoms.- natoms = {kk: merged_natoms[kk].sum(-1) for kk in bias_atom_e.keys()}
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166-166: Ensure loop variablesnframesandsystemare bound in the function definition.- for kk in keys: + for kk, nframes, system in zip(keys, nf, sampled):Also applies to: 167-167
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292-292: Replacekey in dict.keys()withkey in dictto simplify the code.- if kk in preset_bias.keys() + if kk in preset_biasAlso applies to: 335-335, 344-344, 449-449, 493-493, 499-499, 501-501, 506-506
deepmd/pt/model/atomic_model/base_atomic_model.py (3)
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80-80: Avoid using mutable default arguments.- def __init__(self, type_map: List[str], atom_exclude_types: List[int] = [], pair_exclude_types: List[Tuple[int, int]] = [], rcond: Optional[float] = None, preset_out_bias: Optional[Dict[str, torch.Tensor]] = None): + def __init__(self, type_map: List[str], atom_exclude_types: List[int] = None, pair_exclude_types: List[Tuple[int, int]] = None, rcond: Optional[float] = None, preset_out_bias: Optional[Dict[str, torch.Tensor]] = None): + atom_exclude_types = atom_exclude_types if atom_exclude_types is not None else [] + pair_exclude_types = pair_exclude_types if pair_exclude_types is not None else [] - def reinit_atom_exclude(self, exclude_types: List[int] = []): + def reinit_atom_exclude(self, exclude_types: List[int] = None): + exclude_types = exclude_types if exclude_types is not None else [] - def reinit_pair_exclude(self, exclude_types: List[Tuple[int, int]] = []): + def reinit_pair_exclude(self, exclude_types: List[Tuple[int, int]] = None): + exclude_types = exclude_types if exclude_types is not None else []Also applies to: 81-81, 129-129, 139-139
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95-95: Remove unused local variable.- ntypes = self.get_ntypes()
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254-254: Optimize dictionary key checks.- for kk in ret_dict.keys(): + for kk in ret_dict: - if kk in out_std.keys() + if kk in out_std - if kk in out_bias.keys() + if kk in out_biasAlso applies to: 543-543, 544-544
deepmd/pt/train/training.py (7)
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375-375: Useconfig.get("learning_rate_dict")instead ofconfig.get("learning_rate_dict", None)for simplicity.- if self.multi_task and config.get("learning_rate_dict", None) is not None: + if self.multi_task and config.get("learning_rate_dict") is not None:
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469-469: Simplify the check by usingconfig.get("learning_rate_dict").- if self.multi_task and config.get("learning_rate_dict", None) is not None: + if self.multi_task and config.get("learning_rate_dict") is not None:
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567-567: Usekey in dictinstead ofkey in dict.keys()to check for key existence in a dictionary.- missing_keys = [key for key in self.model_keys if key not in self.optim_dict.keys()] + missing_keys = [key for key in self.model_keys if key not in self.optim_dict]
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714-714: Use a context manager when opening files to ensure that resources are properly managed and the file is closed after its contents are no longer needed.- fout = open(self.disp_file, mode="w", buffering=1) if self.rank == 0 else None + fout = open(self.disp_file, mode="w", buffering=1) if self.rank == 0 else None # Consider using `with open(...) as fout:` to ensure file closure - fout1 = open(record_file, mode="w", buffering=1) + fout1 = open(record_file, mode="w", buffering=1) # Consider using `with open(...) as fout1:` to ensure file closureAlso applies to: 718-718
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760-763: Refactor the if-else block to a ternary operator for clarity and brevity.- if _step_id < self.warmup_steps: - pref_lr = _lr.start_lr - else: - pref_lr = cur_lr + pref_lr = _lr.start_lr if _step_id < self.warmup_steps else cur_lr
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870-870: Rename the unused loop variableiito_iito indicate it's intentionally unused.- for ii in range(valid_numb_batch): + for _ii in range(valid_numb_batch):
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1141-1141: Usekey in dictinstead ofkey in dict.keys()for checking key existence.- missing_keys = [item for item in target_keys if item not in input_keys.keys()] + missing_keys = [item for item in target_keys if item not in input_keys]deepmd/utils/argcheck.py (2)
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75-75: Specify astacklevelfor the warning to improve debugging.- warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning) + warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning, stacklevel=2)This change will help trace back the warning to the caller of the function, rather than the utility function itself, which can be very helpful in debugging.
Tools
Ruff
2536-2536: Local variable
baseis assigned to but never used (F841)Remove assignment to unused variable
base
Line range hint
1171-1178: Remove unused local variables that store link references.- link_lf = make_link("loc_frame", "model/descriptor[loc_frame]") - link_se_e2_a = make_link("se_e2_a", "model/descriptor[se_e2_a]") - link_se_e2_r = make_link("se_e2_r", "model/descriptor[se_e2_r]") - link_se_e3 = make_link("se_e3", "model/descriptor[se_e3]") - link_se_a_tpe = make_link("se_a_tpe", "model/descriptor[se_a_tpe]") - link_hybrid = make_link("hybrid", "model/descriptor[hybrid]") - link_se_atten = make_link("se_atten", "model/descriptor[se_atten]") - link_se_atten_v2 = make_link("se_atten_v2", "model/descriptor[se_atten_v2]")These variables are assigned but never used, which can lead to unnecessary memory usage and potential confusion.
Tools
Ruff
2536-2536: Local variable
baseis assigned to but never used (F841)Remove assignment to unused variable
base
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Actionable comments posted: 0
Outside diff range and nitpick comments (4)
deepmd/pt/model/atomic_model/base_atomic_model.py (4)
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80-80: Replace mutable default argument withNone.- def __init__(self, type_map: List[str], atom_exclude_types: List[int] = [], pair_exclude_types: List[Tuple[int, int]] = [], rcond: Optional[float] = None, preset_out_bias: Optional[Dict[str, torch.Tensor]] = None): + def __init__(self, type_map: List[str], atom_exclude_types: List[int] = None, pair_exclude_types: List[Tuple[int, int]] = None, rcond: Optional[float] = None, preset_out_bias: Optional[Dict[str, torch.Tensor]] = None): + atom_exclude_types = atom_exclude_types if atom_exclude_types is not None else [] + pair_exclude_types = pair_exclude_types if pair_exclude_types is not None else []
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129-129: Replace mutable default arguments withNone.- def reinit_atom_exclude(self, exclude_types: List[int] = []): - def reinit_pair_exclude(self, exclude_types: List[Tuple[int, int]] = []): + def reinit_atom_exclude(self, exclude_types: List[int] = None): + exclude_types = exclude_types if exclude_types is not None else [] + def reinit_pair_exclude(self, exclude_types: List[Tuple[int, int]] = None): + exclude_types = exclude_types if exclude_types is not None else []Also applies to: 139-139
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254-254: Optimize dictionary key checks.- if key in self.bias_keys.keys(): + if key in self.bias_keys:Also applies to: 548-548, 549-549
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95-95: Remove unused local variablentypes.- ntypes = self.get_ntypes()
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Actionable comments posted: 2
Outside diff range and nitpick comments (2)
deepmd/utils/argcheck.py (2)
Line range hint
75-75: Please specify astacklevelfor thewarnings.warncall to improve debugging.- warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning) + warnings.warn(f"{key} has been removed and takes no effect.", FutureWarning, stacklevel=2)
Line range hint
1171-1178: Remove unused variable assignments.- link_lf = make_link("loc_frame", "model/descriptor[loc_frame]") - link_se_e2_a = make_link("se_e2_a", "model/descriptor[se_e2_a]") - link_se_e2_r = make_link("se_e2_r", "model/descriptor[se_e2_r]") - link_se_e3 = make_link("se_e3", "model/descriptor[se_e3]") - link_se_a_tpe = make_link("se_a_tpe", "model/descriptor[se_a_tpe]") - link_hybrid = make_link("hybrid", "model/descriptor[hybrid]") - link_se_atten = make_link("se_atten", "model/descriptor[se_atten]") - link_se_atten_v2 = make_link("se_atten_v2", "model/descriptor[se_atten_v2]")
Solve issue #3866
Summary by CodeRabbit
New Features
PropertyFittingNetclass.DeepPropertyclass for evaluating properties of structures using a deep learning model.PropertyModelclass to integrate properties specific to atomic models.Enhancements
intensiveproperty to several classes to indicate whether a fitting property is intensive or extensive.PropertyModel.DeepEvalWrapperclass to support additional model evaluation features, including new methods for retrieving model characteristics.Documentation
Tests