From 74e426a474b01897fae154584341240b712ea57d Mon Sep 17 00:00:00 2001 From: Jia-Xin Zhu Date: Mon, 16 Oct 2023 19:43:09 +0800 Subject: [PATCH 1/2] fix typo in get_numb_aparam --- deepmd/fit/dos.py | 2 +- deepmd/fit/ener.py | 2 +- deepmd/model/dos.py | 2 +- deepmd/model/ener.py | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/deepmd/fit/dos.py b/deepmd/fit/dos.py index 9a7cb734e5..bbf7d39a09 100644 --- a/deepmd/fit/dos.py +++ b/deepmd/fit/dos.py @@ -168,7 +168,7 @@ def get_numb_fparam(self) -> int: def get_numb_aparam(self) -> int: """Get the number of atomic parameters.""" - return self.numb_fparam + return self.numb_aparam def get_numb_dos(self) -> int: """Get the number of gridpoints in energy space.""" diff --git a/deepmd/fit/ener.py b/deepmd/fit/ener.py index 61cf0ce40c..e74d4a7e6d 100644 --- a/deepmd/fit/ener.py +++ b/deepmd/fit/ener.py @@ -228,7 +228,7 @@ def get_numb_fparam(self) -> int: def get_numb_aparam(self) -> int: """Get the number of atomic parameters.""" - return self.numb_fparam + return self.numb_aparam def compute_output_stats(self, all_stat: dict, mixed_type: bool = False) -> None: """Compute the ouput statistics. diff --git a/deepmd/model/dos.py b/deepmd/model/dos.py index 2327d67c58..697fad9a9e 100644 --- a/deepmd/model/dos.py +++ b/deepmd/model/dos.py @@ -88,7 +88,7 @@ def get_numb_fparam(self) -> int: def get_numb_aparam(self) -> int: """Get the number of atomic parameters.""" - return self.numb_fparam + return self.numb_aparam def data_stat(self, data): all_stat = make_stat_input(data, self.data_stat_nbatch, merge_sys=False) diff --git a/deepmd/model/ener.py b/deepmd/model/ener.py index e2eb8744dc..1976c1ad51 100644 --- a/deepmd/model/ener.py +++ b/deepmd/model/ener.py @@ -120,7 +120,7 @@ def get_numb_fparam(self) -> int: def get_numb_aparam(self) -> int: """Get the number of atomic parameters.""" - return self.numb_fparam + return self.numb_aparam def data_stat(self, data): all_stat = make_stat_input(data, self.data_stat_nbatch, merge_sys=False) From cd3e2aa432c79900c8cbe3d2b797bc50214f6bb2 Mon Sep 17 00:00:00 2001 From: Jia-Xin Zhu Date: Mon, 16 Oct 2023 19:44:24 +0800 Subject: [PATCH 2/2] fix typo in make_fparam_from_compute --- source/lmp/pair_deepmd.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 3fa592bf58..6dba95d533 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -227,7 +227,7 @@ void PairDeepMD::make_fparam_from_compute(vector &fparam) { } else if (dim_fparam > 1) { compute->compute_vector(); double *cvector = compute->vector; - for (int jj = 0; jj < dim_aparam; ++jj) { + for (int jj = 0; jj < dim_fparam; ++jj) { fparam[jj] = cvector[jj]; } }