From 8b94a81f3dd0ac3dafb02da86531f13c27b1e8ed Mon Sep 17 00:00:00 2001 From: Anyang Peng <137014849+anyangml@users.noreply.github.com> Date: Wed, 27 Nov 2024 10:42:15 +0800 Subject: [PATCH 1/4] feat: add empty compress method to Pairtab --- deepmd/dpmodel/atomic_model/linear_atomic_model.py | 11 +++++++++++ deepmd/pt/model/atomic_model/linear_atomic_model.py | 11 +++++++++++ 2 files changed, 22 insertions(+) diff --git a/deepmd/dpmodel/atomic_model/linear_atomic_model.py b/deepmd/dpmodel/atomic_model/linear_atomic_model.py index 9676b34bfd..09b5c38263 100644 --- a/deepmd/dpmodel/atomic_model/linear_atomic_model.py +++ b/deepmd/dpmodel/atomic_model/linear_atomic_model.py @@ -427,6 +427,17 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data.pop("@class", None) data.pop("type", None) return super().deserialize(data) + + def enable_compression( + self, + min_nbor_dist: float, + table_extrapolate: float = 5, + table_stride_1: float = 0.01, + table_stride_2: float = 0.1, + check_frequency: int = -1, + ) -> None: + """Pairtab model does not support compression.""" + pass def _compute_weight( self, diff --git a/deepmd/pt/model/atomic_model/linear_atomic_model.py b/deepmd/pt/model/atomic_model/linear_atomic_model.py index 3a6abccdf6..cc70311ea7 100644 --- a/deepmd/pt/model/atomic_model/linear_atomic_model.py +++ b/deepmd/pt/model/atomic_model/linear_atomic_model.py @@ -573,6 +573,17 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data.pop("@class", None) data.pop("type", None) return super().deserialize(data) + + def enable_compression( + self, + min_nbor_dist: float, + table_extrapolate: float = 5, + table_stride_1: float = 0.01, + table_stride_2: float = 0.1, + check_frequency: int = -1, + ) -> None: + """Pairtab model does not support compression.""" + pass def _compute_weight( self, From a9d6292e699d834ab0ab2e1f683854ba53f118db Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 27 Nov 2024 02:43:57 +0000 Subject: [PATCH 2/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/dpmodel/atomic_model/linear_atomic_model.py | 2 +- deepmd/pt/model/atomic_model/linear_atomic_model.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/dpmodel/atomic_model/linear_atomic_model.py b/deepmd/dpmodel/atomic_model/linear_atomic_model.py index 09b5c38263..01bfa6e7bd 100644 --- a/deepmd/dpmodel/atomic_model/linear_atomic_model.py +++ b/deepmd/dpmodel/atomic_model/linear_atomic_model.py @@ -427,7 +427,7 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data.pop("@class", None) data.pop("type", None) return super().deserialize(data) - + def enable_compression( self, min_nbor_dist: float, diff --git a/deepmd/pt/model/atomic_model/linear_atomic_model.py b/deepmd/pt/model/atomic_model/linear_atomic_model.py index cc70311ea7..7ae92733d8 100644 --- a/deepmd/pt/model/atomic_model/linear_atomic_model.py +++ b/deepmd/pt/model/atomic_model/linear_atomic_model.py @@ -573,7 +573,7 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data.pop("@class", None) data.pop("type", None) return super().deserialize(data) - + def enable_compression( self, min_nbor_dist: float, From ea30a2da5f690f17132636baa2907afdb0462112 Mon Sep 17 00:00:00 2001 From: Anyang Peng <137014849+anyangml@users.noreply.github.com> Date: Wed, 27 Nov 2024 12:38:05 +0800 Subject: [PATCH 3/4] revert change, add to pairtab model --- deepmd/dpmodel/atomic_model/linear_atomic_model.py | 11 ----------- deepmd/dpmodel/atomic_model/pairtab_atomic_model.py | 11 +++++++++++ deepmd/pt/model/atomic_model/linear_atomic_model.py | 13 +------------ .../pt/model/atomic_model/pairtab_atomic_model.py | 11 +++++++++++ 4 files changed, 23 insertions(+), 23 deletions(-) diff --git a/deepmd/dpmodel/atomic_model/linear_atomic_model.py b/deepmd/dpmodel/atomic_model/linear_atomic_model.py index 01bfa6e7bd..9676b34bfd 100644 --- a/deepmd/dpmodel/atomic_model/linear_atomic_model.py +++ b/deepmd/dpmodel/atomic_model/linear_atomic_model.py @@ -428,17 +428,6 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data.pop("type", None) return super().deserialize(data) - def enable_compression( - self, - min_nbor_dist: float, - table_extrapolate: float = 5, - table_stride_1: float = 0.01, - table_stride_2: float = 0.1, - check_frequency: int = -1, - ) -> None: - """Pairtab model does not support compression.""" - pass - def _compute_weight( self, extended_coord: np.ndarray, diff --git a/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py b/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py index aefdbf7f1c..93a8868f5e 100644 --- a/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py +++ b/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py @@ -425,3 +425,14 @@ def is_aparam_nall(self) -> bool: If False, the shape is (nframes, nloc, ndim). """ return False + + def enable_compression( + self, + min_nbor_dist: float, + table_extrapolate: float = 5, + table_stride_1: float = 0.01, + table_stride_2: float = 0.1, + check_frequency: int = -1, + ) -> None: + """Pairtab model does not support compression.""" + pass \ No newline at end of file diff --git a/deepmd/pt/model/atomic_model/linear_atomic_model.py b/deepmd/pt/model/atomic_model/linear_atomic_model.py index 7ae92733d8..d467635045 100644 --- a/deepmd/pt/model/atomic_model/linear_atomic_model.py +++ b/deepmd/pt/model/atomic_model/linear_atomic_model.py @@ -572,18 +572,7 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data["dp_model"], data["zbl_model"] = models[0], models[1] data.pop("@class", None) data.pop("type", None) - return super().deserialize(data) - - def enable_compression( - self, - min_nbor_dist: float, - table_extrapolate: float = 5, - table_stride_1: float = 0.01, - table_stride_2: float = 0.1, - check_frequency: int = -1, - ) -> None: - """Pairtab model does not support compression.""" - pass + return super().deserialize(data) def _compute_weight( self, diff --git a/deepmd/pt/model/atomic_model/pairtab_atomic_model.py b/deepmd/pt/model/atomic_model/pairtab_atomic_model.py index c535808d83..0d3b2c0c41 100644 --- a/deepmd/pt/model/atomic_model/pairtab_atomic_model.py +++ b/deepmd/pt/model/atomic_model/pairtab_atomic_model.py @@ -484,3 +484,14 @@ def is_aparam_nall(self) -> bool: If False, the shape is (nframes, nloc, ndim). """ return False + + def enable_compression( + self, + min_nbor_dist: float, + table_extrapolate: float = 5, + table_stride_1: float = 0.01, + table_stride_2: float = 0.1, + check_frequency: int = -1, + ) -> None: + """Pairtab model does not support compression.""" + pass From e0d1085691bb0d5f3389abebd59162f528675adb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 27 Nov 2024 04:42:10 +0000 Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/dpmodel/atomic_model/pairtab_atomic_model.py | 2 +- deepmd/pt/model/atomic_model/linear_atomic_model.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py b/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py index 93a8868f5e..a4bffe508d 100644 --- a/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py +++ b/deepmd/dpmodel/atomic_model/pairtab_atomic_model.py @@ -435,4 +435,4 @@ def enable_compression( check_frequency: int = -1, ) -> None: """Pairtab model does not support compression.""" - pass \ No newline at end of file + pass diff --git a/deepmd/pt/model/atomic_model/linear_atomic_model.py b/deepmd/pt/model/atomic_model/linear_atomic_model.py index d467635045..3a6abccdf6 100644 --- a/deepmd/pt/model/atomic_model/linear_atomic_model.py +++ b/deepmd/pt/model/atomic_model/linear_atomic_model.py @@ -572,7 +572,7 @@ def deserialize(cls, data) -> "DPZBLLinearEnergyAtomicModel": data["dp_model"], data["zbl_model"] = models[0], models[1] data.pop("@class", None) data.pop("type", None) - return super().deserialize(data) + return super().deserialize(data) def _compute_weight( self,