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add more diversity to rattled cell creation (#298)
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* add more diversity to rattled cell creation

* pre-commit auto-fixes

* update test files

* fix test files

* update test files!

* update test files

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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@JaGeo @pre-commit-ci
JaGeo and pre-commit-ci[bot] authored Dec 18, 2024
1 parent 025e8b2 commit f284d66
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Showing 153 changed files with 1,287 additions and 351 deletions.
8 changes: 4 additions & 4 deletions src/autoplex/data/common/jobs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -295,9 +295,9 @@ def generate_randomized_structures(
structure=cell,
n_structures=1,
rattle_std=rattle_std,
rattle_seed=rattle_seed,
rattle_seed=rattle_seed + icell,
)
for cell in distorted_cells
for icell, cell in enumerate(distorted_cells)
]
if rattle_type == 0
else (
Expand All @@ -307,10 +307,10 @@ def generate_randomized_structures(
n_structures=1,
rattle_std=rattle_std,
min_distance=min_distance,
rattle_seed=rattle_seed,
rattle_seed=rattle_seed + icell,
rattle_mc_n_iter=rattle_mc_n_iter,
)
for cell in distorted_cells
for icell, cell in enumerate(distorted_cells)
]
if rattle_type == 1
else None
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16 changes: 8 additions & 8 deletions tests/auto/phonons/test_flows.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1376,16 +1376,16 @@ def test_workflow_with_different_makers(
"dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1_ISPIN2/",
"dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2_ISPIN2/",
"dft rattle static 1/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
"dft rattle static 2/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
"dft rattle static 3/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
"dft rattle static 2/12_mp-22905": "dft_ml_data_generation/rand_static_2_ISPIN2/",
"dft rattle static 3/12_mp-22905": "dft_ml_data_generation/rand_static_3_ISPIN2/",
"dft rattle static 4/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
"dft rattle static 5/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
"dft rattle static 6/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
"dft rattle static 7/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
"dft rattle static 5/12_mp-22905": "dft_ml_data_generation/rand_static_5_ISPIN2/",
"dft rattle static 6/12_mp-22905": "dft_ml_data_generation/rand_static_6_ISPIN2/",
"dft rattle static 7/12_mp-22905": "dft_ml_data_generation/rand_static_7_ISPIN2/",
"dft rattle static 8/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
"dft rattle static 9/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
"dft rattle static 10/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
"dft rattle static 11/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
"dft rattle static 9/12_mp-22905": "dft_ml_data_generation/rand_static_9_ISPIN2/",
"dft rattle static 10/12_mp-22905": "dft_ml_data_generation/rand_static_10_ISPIN2/",
"dft rattle static 11/12_mp-22905": "dft_ml_data_generation/rand_static_11_ISPIN2/",
"dft rattle static 12/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
}

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128 changes: 64 additions & 64 deletions tests/test_data/vasp/MP_finetuning/rand_static_2/inputs/POSCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -6,67 +6,67 @@ Sn64
Sn
64
direct
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0.8749509695449562 0.6248594687043967 0.8756192382844804 Sn
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