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1 parent 6cfd42f commit 3a4a0e9

9 files changed

Lines changed: 58 additions & 0 deletions

‎source/lmp/tests/test_lammps_dpa_jax.py‎

Lines changed: 7 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -374,6 +374,7 @@ def test_pair_deepmd_model_devi(lammps):
374374
assert md[2] == pytest.approx(np.min(expected_md_v))
375375
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
376376

377+
377378
@pytest.mark.skipIf(
378379
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
379380
"Skip test because TensorFlow support is not enabled.",
@@ -415,6 +416,7 @@ def test_pair_deepmd_model_devi_virial(lammps):
415416
assert md[2] == pytest.approx(np.min(expected_md_v))
416417
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
417418

419+
418420
@pytest.mark.skipIf(
419421
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
420422
"Skip test because TensorFlow support is not enabled.",
@@ -447,6 +449,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps):
447449
assert md[2] == pytest.approx(np.min(expected_md_v))
448450
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
449451

452+
450453
@pytest.mark.skipIf(
451454
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
452455
"Skip test because TensorFlow support is not enabled.",
@@ -536,6 +539,7 @@ def test_pair_deepmd_virial_real(lammps_real):
536539
expected_v[idx_map, ii] * constants.ener_metal2real
537540
)
538541

542+
539543
@pytest.mark.skipIf(
540544
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
541545
"Skip test because TensorFlow support is not enabled.",
@@ -569,6 +573,7 @@ def test_pair_deepmd_model_devi_real(lammps_real):
569573
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
570574
)
571575

576+
572577
@pytest.mark.skipIf(
573578
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
574579
"Skip test because TensorFlow support is not enabled.",
@@ -616,6 +621,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real):
616621
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
617622
)
618623

624+
619625
@pytest.mark.skipIf(
620626
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
621627
"Skip test because TensorFlow support is not enabled.",
@@ -652,6 +658,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real):
652658
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
653659
)
654660

661+
655662
@pytest.mark.skipIf(
656663
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
657664
"Skip test because TensorFlow support is not enabled.",

‎source/lmp/tests/test_lammps_dpa_pt.py‎

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -340,6 +340,7 @@ def test_pair_deepmd_virial(lammps) -> None:
340340
lammps.variables[f"virial{ii}"].value
341341
) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
342342

343+
343344
@pytest.mark.skipIf(
344345
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
345346
"Skip test because TensorFlow support is not enabled.",
@@ -369,6 +370,7 @@ def test_pair_deepmd_model_devi(lammps) -> None:
369370
assert md[2] == pytest.approx(np.min(expected_md_v))
370371
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
371372

373+
372374
@pytest.mark.skipIf(
373375
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
374376
"Skip test because TensorFlow support is not enabled.",
@@ -410,6 +412,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None:
410412
assert md[2] == pytest.approx(np.min(expected_md_v))
411413
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
412414

415+
413416
@pytest.mark.skipIf(
414417
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
415418
"Skip test because TensorFlow support is not enabled.",
@@ -442,6 +445,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
442445
assert md[2] == pytest.approx(np.min(expected_md_v))
443446
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
444447

448+
445449
@pytest.mark.skipIf(
446450
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
447451
"Skip test because TensorFlow support is not enabled.",
@@ -531,6 +535,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None:
531535
expected_v[idx_map, ii] * constants.ener_metal2real
532536
)
533537

538+
534539
@pytest.mark.skipIf(
535540
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
536541
"Skip test because TensorFlow support is not enabled.",
@@ -564,6 +569,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None:
564569
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
565570
)
566571

572+
567573
@pytest.mark.skipIf(
568574
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
569575
"Skip test because TensorFlow support is not enabled.",
@@ -611,6 +617,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
611617
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
612618
)
613619

620+
614621
@pytest.mark.skipIf(
615622
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
616623
"Skip test because TensorFlow support is not enabled.",
@@ -647,6 +654,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
647654
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
648655
)
649656

657+
650658
@pytest.mark.skipIf(
651659
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
652660
"Skip test because TensorFlow support is not enabled.",

‎source/lmp/tests/test_lammps_dpa_pt_nopbc.py‎

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -338,6 +338,7 @@ def test_pair_deepmd_virial(lammps) -> None:
338338
lammps.variables[f"virial{ii}"].value
339339
) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
340340

341+
341342
@pytest.mark.skipIf(
342343
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
343344
"Skip test because TensorFlow support is not enabled.",
@@ -367,6 +368,7 @@ def test_pair_deepmd_model_devi(lammps) -> None:
367368
assert md[2] == pytest.approx(np.min(expected_md_v))
368369
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
369370

371+
370372
@pytest.mark.skipIf(
371373
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
372374
"Skip test because TensorFlow support is not enabled.",
@@ -408,6 +410,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None:
408410
assert md[2] == pytest.approx(np.min(expected_md_v))
409411
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
410412

413+
411414
@pytest.mark.skipIf(
412415
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
413416
"Skip test because TensorFlow support is not enabled.",
@@ -440,6 +443,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
440443
assert md[2] == pytest.approx(np.min(expected_md_v))
441444
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
442445

446+
443447
@pytest.mark.skipIf(
444448
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
445449
"Skip test because TensorFlow support is not enabled.",
@@ -529,6 +533,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None:
529533
expected_v[idx_map, ii] * constants.ener_metal2real
530534
)
531535

536+
532537
@pytest.mark.skipIf(
533538
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
534539
"Skip test because TensorFlow support is not enabled.",
@@ -562,6 +567,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None:
562567
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
563568
)
564569

570+
565571
@pytest.mark.skipIf(
566572
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
567573
"Skip test because TensorFlow support is not enabled.",
@@ -609,6 +615,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
609615
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
610616
)
611617

618+
612619
@pytest.mark.skipIf(
613620
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
614621
"Skip test because TensorFlow support is not enabled.",
@@ -645,6 +652,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
645652
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
646653
)
647654

655+
648656
@pytest.mark.skipIf(
649657
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
650658
"Skip test because TensorFlow support is not enabled.",

‎source/lmp/tests/test_lammps_dpa_sel_pt.py‎

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -343,6 +343,7 @@ def test_pair_deepmd_virial(lammps) -> None:
343343
lammps.variables[f"virial{ii}"].value
344344
) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
345345

346+
346347
@pytest.mark.skipIf(
347348
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
348349
"Skip test because TensorFlow support is not enabled.",
@@ -372,6 +373,7 @@ def test_pair_deepmd_model_devi(lammps) -> None:
372373
assert md[2] == pytest.approx(np.min(expected_md_v))
373374
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
374375

376+
375377
@pytest.mark.skipIf(
376378
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
377379
"Skip test because TensorFlow support is not enabled.",
@@ -413,6 +415,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None:
413415
assert md[2] == pytest.approx(np.min(expected_md_v))
414416
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
415417

418+
416419
@pytest.mark.skipIf(
417420
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
418421
"Skip test because TensorFlow support is not enabled.",
@@ -445,6 +448,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
445448
assert md[2] == pytest.approx(np.min(expected_md_v))
446449
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
447450

451+
448452
@pytest.mark.skipIf(
449453
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
450454
"Skip test because TensorFlow support is not enabled.",
@@ -534,6 +538,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None:
534538
expected_v[idx_map, ii] * constants.ener_metal2real
535539
)
536540

541+
537542
@pytest.mark.skipIf(
538543
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
539544
"Skip test because TensorFlow support is not enabled.",
@@ -567,6 +572,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None:
567572
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
568573
)
569574

575+
570576
@pytest.mark.skipIf(
571577
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
572578
"Skip test because TensorFlow support is not enabled.",
@@ -614,6 +620,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
614620
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
615621
)
616622

623+
617624
@pytest.mark.skipIf(
618625
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
619626
"Skip test because TensorFlow support is not enabled.",
@@ -650,6 +657,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
650657
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
651658
)
652659

660+
653661
@pytest.mark.skipIf(
654662
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
655663
"Skip test because TensorFlow support is not enabled.",

‎source/lmp/tests/test_lammps_jax.py‎

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -342,6 +342,7 @@ def test_pair_deepmd_virial(lammps):
342342
lammps.variables[f"virial{ii}"].value
343343
) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
344344

345+
345346
@pytest.mark.skipIf(
346347
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
347348
"Skip test because TensorFlow support is not enabled.",
@@ -371,6 +372,7 @@ def test_pair_deepmd_model_devi(lammps):
371372
assert md[2] == pytest.approx(np.min(expected_md_v))
372373
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
373374

375+
374376
@pytest.mark.skipIf(
375377
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
376378
"Skip test because TensorFlow support is not enabled.",
@@ -412,6 +414,7 @@ def test_pair_deepmd_model_devi_virial(lammps):
412414
assert md[2] == pytest.approx(np.min(expected_md_v))
413415
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
414416

417+
415418
@pytest.mark.skipIf(
416419
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
417420
"Skip test because TensorFlow support is not enabled.",
@@ -444,6 +447,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps):
444447
assert md[2] == pytest.approx(np.min(expected_md_v))
445448
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
446449

450+
447451
@pytest.mark.skipIf(
448452
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
449453
"Skip test because TensorFlow support is not enabled.",
@@ -533,6 +537,7 @@ def test_pair_deepmd_virial_real(lammps_real):
533537
expected_v[idx_map, ii] * constants.ener_metal2real
534538
)
535539

540+
536541
@pytest.mark.skipIf(
537542
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
538543
"Skip test because TensorFlow support is not enabled.",
@@ -566,6 +571,7 @@ def test_pair_deepmd_model_devi_real(lammps_real):
566571
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
567572
)
568573

574+
569575
@pytest.mark.skipIf(
570576
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
571577
"Skip test because TensorFlow support is not enabled.",
@@ -613,6 +619,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real):
613619
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
614620
)
615621

622+
616623
@pytest.mark.skipIf(
617624
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
618625
"Skip test because TensorFlow support is not enabled.",
@@ -649,6 +656,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real):
649656
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
650657
)
651658

659+
652660
@pytest.mark.skipIf(
653661
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
654662
"Skip test because TensorFlow support is not enabled.",

‎source/lmp/tests/test_lammps_pd.py‎

Lines changed: 7 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -373,6 +373,7 @@ def test_pair_deepmd_model_devi(lammps):
373373
assert md[2] == pytest.approx(np.min(expected_md_v))
374374
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
375375

376+
376377
@pytest.mark.skipIf(
377378
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
378379
"Skip test because TensorFlow support is not enabled.",
@@ -416,6 +417,7 @@ def test_pair_deepmd_model_devi_virial(lammps):
416417
np.sqrt(np.mean(np.square(expected_md_v))), RTOL, ATOL
417418
)
418419

420+
419421
@pytest.mark.skipIf(
420422
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
421423
"Skip test because TensorFlow support is not enabled.",
@@ -448,6 +450,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps):
448450
assert md[2] == pytest.approx(np.min(expected_md_v))
449451
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
450452

453+
451454
@pytest.mark.skipIf(
452455
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
453456
"Skip test because TensorFlow support is not enabled.",
@@ -543,6 +546,7 @@ def test_pair_deepmd_virial_real(lammps_real):
543546
ATOL,
544547
)
545548

549+
546550
@pytest.mark.skipIf(
547551
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
548552
"Skip test because TensorFlow support is not enabled.",
@@ -576,6 +580,7 @@ def test_pair_deepmd_model_devi_real(lammps_real):
576580
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
577581
)
578582

583+
579584
@pytest.mark.skipIf(
580585
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
581586
"Skip test because TensorFlow support is not enabled.",
@@ -643,6 +648,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real):
643648
ATOL,
644649
)
645650

651+
646652
@pytest.mark.skipIf(
647653
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
648654
"Skip test because TensorFlow support is not enabled.",
@@ -679,6 +685,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real):
679685
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
680686
)
681687

688+
682689
@pytest.mark.skipIf(
683690
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
684691
"Skip test because TensorFlow support is not enabled.",

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