From 6ccff4024d74f41742f5d9d129f12ffc1871f890 Mon Sep 17 00:00:00 2001 From: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> Date: Thu, 17 Aug 2023 23:21:04 -0500 Subject: [PATCH 1/4] Added atomic dipole to test.py Signed-off-by: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> --- deepmd/entrypoints/test.py | 27 ++++++++++++++++++++++----- 1 file changed, 22 insertions(+), 5 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index d285c996e8..7d99f36f40 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -933,20 +933,37 @@ def test_dipole( log.info("The unit of error is the same as the unit of provided label.") if detail_file is not None: - detail_path = Path(detail_file) + if not atomic: + detail_path = Path(detail_file) - pe = np.concatenate( + pe = np.concatenate( ( np.reshape(test_data["dipole"][:numb_test], [-1, 3]), np.reshape(dipole, [-1, 3]), ), axis=1, - ) - np.savetxt( + ) + + np.savetxt( detail_path.with_suffix(".out"), pe, header="data_x data_y data_z pred_x pred_y pred_z", - ) + ) + else: + detail_path = Path(detail_file) + + pe = np.concatenate( + ( + test_data["atomic_dipole"][:numb_test], + dipole, + ), + axis=1, + ) + + np.savetxt( + detail_path.with_suffix(".out"), + pe, + ) return {"rmse": (rmse_f, dipole.size)} From 0279f240f8b26afb456eb685598edcc0364a905a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 18 Aug 2023 04:22:58 +0000 Subject: [PATCH 2/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/entrypoints/test.py | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index 7d99f36f40..ad82eb1715 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -937,32 +937,32 @@ def test_dipole( detail_path = Path(detail_file) pe = np.concatenate( - ( - np.reshape(test_data["dipole"][:numb_test], [-1, 3]), - np.reshape(dipole, [-1, 3]), - ), - axis=1, + ( + np.reshape(test_data["dipole"][:numb_test], [-1, 3]), + np.reshape(dipole, [-1, 3]), + ), + axis=1, ) np.savetxt( - detail_path.with_suffix(".out"), - pe, - header="data_x data_y data_z pred_x pred_y pred_z", + detail_path.with_suffix(".out"), + pe, + header="data_x data_y data_z pred_x pred_y pred_z", ) else: detail_path = Path(detail_file) pe = np.concatenate( - ( - test_data["atomic_dipole"][:numb_test], - dipole, - ), - axis=1, + ( + test_data["atomic_dipole"][:numb_test], + dipole, + ), + axis=1, ) np.savetxt( - detail_path.with_suffix(".out"), - pe, + detail_path.with_suffix(".out"), + pe, ) return {"rmse": (rmse_f, dipole.size)} From f1c04fccf33bb9a17236b182264e1d2e3a361340 Mon Sep 17 00:00:00 2001 From: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> Date: Tue, 22 Aug 2023 16:05:19 -0500 Subject: [PATCH 3/4] Update test.py Signed-off-by: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> --- deepmd/entrypoints/test.py | 28 ++++++++++++---------------- 1 file changed, 12 insertions(+), 16 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index ad82eb1715..b7bb2f2da3 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -933,9 +933,8 @@ def test_dipole( log.info("The unit of error is the same as the unit of provided label.") if detail_file is not None: + detail_path = Path(detail_file) if not atomic: - detail_path = Path(detail_file) - pe = np.concatenate( ( np.reshape(test_data["dipole"][:numb_test], [-1, 3]), @@ -943,26 +942,23 @@ def test_dipole( ), axis=1, ) - - np.savetxt( - detail_path.with_suffix(".out"), - pe, - header="data_x data_y data_z pred_x pred_y pred_z", - ) + header_text = "data_x data_y data_z pred_x pred_y pred_z" else: - detail_path = Path(detail_file) - pe = np.concatenate( ( - test_data["atomic_dipole"][:numb_test], - dipole, + np.reshape(test_data["atomic_dipole"][:numb_test], [-1, 3*sel_natoms]), + np.reshape(dipole, [-1, 3*sel_natoms]), ), axis=1, ) - - np.savetxt( - detail_path.with_suffix(".out"), - pe, + header_text = [f'{letter}{number}' for number in range(1, sel_natoms+1) for letter in ['data_x', 'data_y', 'data_z']] +\ + [f'{letter}{number}' for number in range(1, sel_natoms+1) for letter in ['pred_x', 'pred_y', 'pred_z']] + header_text = ' '.join(header_text) + + np.savetxt( + detail_path.with_suffix(".out"), + pe, + header=header_text, ) return {"rmse": (rmse_f, dipole.size)} From e8844788a5fe4e0b08d5b3124c7cfd59d52cd0ed Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 22 Aug 2023 21:05:46 +0000 Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/entrypoints/test.py | 23 ++++++++++++++++------- 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index b7bb2f2da3..182b5a6eba 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -946,20 +946,29 @@ def test_dipole( else: pe = np.concatenate( ( - np.reshape(test_data["atomic_dipole"][:numb_test], [-1, 3*sel_natoms]), - np.reshape(dipole, [-1, 3*sel_natoms]), + np.reshape( + test_data["atomic_dipole"][:numb_test], [-1, 3 * sel_natoms] + ), + np.reshape(dipole, [-1, 3 * sel_natoms]), ), axis=1, ) - header_text = [f'{letter}{number}' for number in range(1, sel_natoms+1) for letter in ['data_x', 'data_y', 'data_z']] +\ - [f'{letter}{number}' for number in range(1, sel_natoms+1) for letter in ['pred_x', 'pred_y', 'pred_z']] - header_text = ' '.join(header_text) - + header_text = [ + f"{letter}{number}" + for number in range(1, sel_natoms + 1) + for letter in ["data_x", "data_y", "data_z"] + ] + [ + f"{letter}{number}" + for number in range(1, sel_natoms + 1) + for letter in ["pred_x", "pred_y", "pred_z"] + ] + header_text = " ".join(header_text) + np.savetxt( detail_path.with_suffix(".out"), pe, header=header_text, - ) + ) return {"rmse": (rmse_f, dipole.size)}