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skip model devi when tf is used and unavailable
1 parent f6c0947 commit 6cfd42f

9 files changed

Lines changed: 268 additions & 58 deletions

‎source/lmp/tests/test_lammps_dpa_jax.py‎

Lines changed: 32 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -345,6 +345,10 @@ def test_pair_deepmd_virial(lammps):
345345
) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii])
346346

347347

348+
@pytest.mark.skipIf(
349+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
350+
"Skip test because TensorFlow support is not enabled.",
351+
)
348352
def test_pair_deepmd_model_devi(lammps):
349353
lammps.pair_style(
350354
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -370,7 +374,10 @@ def test_pair_deepmd_model_devi(lammps):
370374
assert md[2] == pytest.approx(np.min(expected_md_v))
371375
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
372376

373-
377+
@pytest.mark.skipIf(
378+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
379+
"Skip test because TensorFlow support is not enabled.",
380+
)
374381
def test_pair_deepmd_model_devi_virial(lammps):
375382
lammps.pair_style(
376383
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -408,7 +415,10 @@ def test_pair_deepmd_model_devi_virial(lammps):
408415
assert md[2] == pytest.approx(np.min(expected_md_v))
409416
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
410417

411-
418+
@pytest.mark.skipIf(
419+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
420+
"Skip test because TensorFlow support is not enabled.",
421+
)
412422
def test_pair_deepmd_model_devi_atomic_relative(lammps):
413423
relative = 1.0
414424
lammps.pair_style(
@@ -437,7 +447,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps):
437447
assert md[2] == pytest.approx(np.min(expected_md_v))
438448
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
439449

440-
450+
@pytest.mark.skipIf(
451+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
452+
"Skip test because TensorFlow support is not enabled.",
453+
)
441454
def test_pair_deepmd_model_devi_atomic_relative_v(lammps):
442455
relative = 1.0
443456
lammps.pair_style(
@@ -523,7 +536,10 @@ def test_pair_deepmd_virial_real(lammps_real):
523536
expected_v[idx_map, ii] * constants.ener_metal2real
524537
)
525538

526-
539+
@pytest.mark.skipIf(
540+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
541+
"Skip test because TensorFlow support is not enabled.",
542+
)
527543
def test_pair_deepmd_model_devi_real(lammps_real):
528544
lammps_real.pair_style(
529545
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -553,7 +569,10 @@ def test_pair_deepmd_model_devi_real(lammps_real):
553569
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
554570
)
555571

556-
572+
@pytest.mark.skipIf(
573+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
574+
"Skip test because TensorFlow support is not enabled.",
575+
)
557576
def test_pair_deepmd_model_devi_virial_real(lammps_real):
558577
lammps_real.pair_style(
559578
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -597,7 +616,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real):
597616
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
598617
)
599618

600-
619+
@pytest.mark.skipIf(
620+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
621+
"Skip test because TensorFlow support is not enabled.",
622+
)
601623
def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real):
602624
relative = 1.0
603625
lammps_real.pair_style(
@@ -630,7 +652,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real):
630652
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
631653
)
632654

633-
655+
@pytest.mark.skipIf(
656+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
657+
"Skip test because TensorFlow support is not enabled.",
658+
)
634659
def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real):
635660
relative = 1.0
636661
lammps_real.pair_style(

‎source/lmp/tests/test_lammps_dpa_pt.py‎

Lines changed: 36 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -340,7 +340,10 @@ 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-
343+
@pytest.mark.skipIf(
344+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
345+
"Skip test because TensorFlow support is not enabled.",
346+
)
344347
def test_pair_deepmd_model_devi(lammps) -> None:
345348
lammps.pair_style(
346349
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -366,7 +369,10 @@ def test_pair_deepmd_model_devi(lammps) -> None:
366369
assert md[2] == pytest.approx(np.min(expected_md_v))
367370
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
368371

369-
372+
@pytest.mark.skipIf(
373+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
374+
"Skip test because TensorFlow support is not enabled.",
375+
)
370376
def test_pair_deepmd_model_devi_virial(lammps) -> None:
371377
lammps.pair_style(
372378
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -404,7 +410,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None:
404410
assert md[2] == pytest.approx(np.min(expected_md_v))
405411
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
406412

407-
413+
@pytest.mark.skipIf(
414+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
415+
"Skip test because TensorFlow support is not enabled.",
416+
)
408417
def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
409418
relative = 1.0
410419
lammps.pair_style(
@@ -433,7 +442,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
433442
assert md[2] == pytest.approx(np.min(expected_md_v))
434443
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
435444

436-
445+
@pytest.mark.skipIf(
446+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
447+
"Skip test because TensorFlow support is not enabled.",
448+
)
437449
def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None:
438450
relative = 1.0
439451
lammps.pair_style(
@@ -519,7 +531,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None:
519531
expected_v[idx_map, ii] * constants.ener_metal2real
520532
)
521533

522-
534+
@pytest.mark.skipIf(
535+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
536+
"Skip test because TensorFlow support is not enabled.",
537+
)
523538
def test_pair_deepmd_model_devi_real(lammps_real) -> None:
524539
lammps_real.pair_style(
525540
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -549,7 +564,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None:
549564
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
550565
)
551566

552-
567+
@pytest.mark.skipIf(
568+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
569+
"Skip test because TensorFlow support is not enabled.",
570+
)
553571
def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
554572
lammps_real.pair_style(
555573
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -593,7 +611,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
593611
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
594612
)
595613

596-
614+
@pytest.mark.skipIf(
615+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
616+
"Skip test because TensorFlow support is not enabled.",
617+
)
597618
def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
598619
relative = 1.0
599620
lammps_real.pair_style(
@@ -626,7 +647,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
626647
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
627648
)
628649

629-
650+
@pytest.mark.skipIf(
651+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
652+
"Skip test because TensorFlow support is not enabled.",
653+
)
630654
def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None:
631655
relative = 1.0
632656
lammps_real.pair_style(
@@ -686,6 +710,10 @@ def test_pair_deepmd_si(lammps_si) -> None:
686710
("balance_args",),
687711
[(["--balance"],), ([],)],
688712
)
713+
@pytest.mark.skipIf(
714+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
715+
"Skip test because TensorFlow support is not enabled.",
716+
)
689717
def test_pair_deepmd_mpi(balance_args: list) -> None:
690718
with tempfile.NamedTemporaryFile() as f:
691719
sp.check_call(

‎source/lmp/tests/test_lammps_dpa_pt_nopbc.py‎

Lines changed: 36 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -338,7 +338,10 @@ 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-
341+
@pytest.mark.skipIf(
342+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
343+
"Skip test because TensorFlow support is not enabled.",
344+
)
342345
def test_pair_deepmd_model_devi(lammps) -> None:
343346
lammps.pair_style(
344347
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -364,7 +367,10 @@ def test_pair_deepmd_model_devi(lammps) -> None:
364367
assert md[2] == pytest.approx(np.min(expected_md_v))
365368
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
366369

367-
370+
@pytest.mark.skipIf(
371+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
372+
"Skip test because TensorFlow support is not enabled.",
373+
)
368374
def test_pair_deepmd_model_devi_virial(lammps) -> None:
369375
lammps.pair_style(
370376
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -402,7 +408,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None:
402408
assert md[2] == pytest.approx(np.min(expected_md_v))
403409
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
404410

405-
411+
@pytest.mark.skipIf(
412+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
413+
"Skip test because TensorFlow support is not enabled.",
414+
)
406415
def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
407416
relative = 1.0
408417
lammps.pair_style(
@@ -431,7 +440,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None:
431440
assert md[2] == pytest.approx(np.min(expected_md_v))
432441
assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v))))
433442

434-
443+
@pytest.mark.skipIf(
444+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
445+
"Skip test because TensorFlow support is not enabled.",
446+
)
435447
def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None:
436448
relative = 1.0
437449
lammps.pair_style(
@@ -517,7 +529,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None:
517529
expected_v[idx_map, ii] * constants.ener_metal2real
518530
)
519531

520-
532+
@pytest.mark.skipIf(
533+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
534+
"Skip test because TensorFlow support is not enabled.",
535+
)
521536
def test_pair_deepmd_model_devi_real(lammps_real) -> None:
522537
lammps_real.pair_style(
523538
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -547,7 +562,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None:
547562
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
548563
)
549564

550-
565+
@pytest.mark.skipIf(
566+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
567+
"Skip test because TensorFlow support is not enabled.",
568+
)
551569
def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
552570
lammps_real.pair_style(
553571
f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic"
@@ -591,7 +609,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None:
591609
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
592610
)
593611

594-
612+
@pytest.mark.skipIf(
613+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
614+
"Skip test because TensorFlow support is not enabled.",
615+
)
595616
def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
596617
relative = 1.0
597618
lammps_real.pair_style(
@@ -624,7 +645,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None:
624645
np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real
625646
)
626647

627-
648+
@pytest.mark.skipIf(
649+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
650+
"Skip test because TensorFlow support is not enabled.",
651+
)
628652
def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None:
629653
relative = 1.0
630654
lammps_real.pair_style(
@@ -684,6 +708,10 @@ def test_pair_deepmd_si(lammps_si) -> None:
684708
("balance_args",),
685709
[(["--balance"],), ([],)],
686710
)
711+
@pytest.mark.skipIf(
712+
os.environ.get("ENABLE_TENSORFLOW", "1") != "1",
713+
"Skip test because TensorFlow support is not enabled.",
714+
)
687715
def test_pair_deepmd_mpi(balance_args: list) -> None:
688716
with tempfile.NamedTemporaryFile() as f:
689717
sp.check_call(

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