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Finished writing basic regression test for metatensor
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed Apr 24, 2024
1 parent 343eaae commit e3369d4
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Showing 5 changed files with 89 additions and 3 deletions.
7 changes: 6 additions & 1 deletion regtest/metatensor/rt-soap/config
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@@ -1,4 +1,9 @@
plumed_modules=metatensor
plumed_needs=metatensor
type=driver
arg="--plumed plumed.dat --ixyz crystal_structure.xyz --dump-forces forces --dump-forces-fmt %8.4f --debug-forces forces.num"
arg="--plumed plumed.dat --ixyz crystal_structure.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"

function plumed_regtest_before(){
python soap_cv.py
echo Generated model using soap_cv.py
}
78 changes: 78 additions & 0 deletions regtest/metatensor/rt-soap/forces.reference
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76
-2385.3973 -2758.6366 -2559.3318
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X 7.9853 -11.1857 10.4230
4 changes: 2 additions & 2 deletions regtest/metatensor/rt-soap/plumed.dat
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@@ -1,6 +1,6 @@
soap: METATENSOR ...
MODEL=soap_cv.pt
EXTENSIONS_DIRECTORY=../extensions
EXTENSIONS_DIRECTORY=extensions

SPECIES1=1-26
SPECIES2=27-62
Expand All @@ -13,4 +13,4 @@ scalar: SUM ARG=soap PERIODIC=NO
BIASVALUE ARG=scalar


PRINT ARG=soap FILE=soap.matx STRIDE=1 FMT=%8.4f
PRINT ARG=soap FILE=soap_data STRIDE=1 FMT=%8.4f
1 change: 1 addition & 0 deletions regtest/metatensor/rt-soap/soap_cv.py
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Expand Up @@ -32,6 +32,7 @@ def __init__(self, species):
atomic_gaussian_width=0.3,
)

torch.manual_seed(-230623)
self.register_buffer("pca_projection", torch.rand(2520, 3, dtype=torch.float64))

def forward(
Expand Down
2 changes: 2 additions & 0 deletions regtest/metatensor/rt-soap/soap_data.reference
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#! FIELDS time soap.1.1 soap.1.2 soap.1.3 soap.2.1 soap.2.2 soap.2.3 soap.3.1 soap.3.2 soap.3.3 soap.4.1 soap.4.2 soap.4.3 soap.5.1 soap.5.2 soap.5.3 soap.6.1 soap.6.2 soap.6.3 soap.7.1 soap.7.2 soap.7.3 soap.8.1 soap.8.2 soap.8.3 soap.9.1 soap.9.2 soap.9.3 soap.10.1 soap.10.2 soap.10.3 soap.11.1 soap.11.2 soap.11.3 soap.12.1 soap.12.2 soap.12.3 soap.13.1 soap.13.2 soap.13.3 soap.14.1 soap.14.2 soap.14.3 soap.15.1 soap.15.2 soap.15.3 soap.16.1 soap.16.2 soap.16.3 soap.17.1 soap.17.2 soap.17.3 soap.18.1 soap.18.2 soap.18.3 soap.19.1 soap.19.2 soap.19.3 soap.20.1 soap.20.2 soap.20.3 soap.21.1 soap.21.2 soap.21.3 soap.22.1 soap.22.2 soap.22.3 soap.23.1 soap.23.2 soap.23.3 soap.24.1 soap.24.2 soap.24.3 soap.25.1 soap.25.2 soap.25.3 soap.26.1 soap.26.2 soap.26.3 soap.27.1 soap.27.2 soap.27.3 soap.28.1 soap.28.2 soap.28.3 soap.29.1 soap.29.2 soap.29.3 soap.30.1 soap.30.2 soap.30.3 soap.31.1 soap.31.2 soap.31.3 soap.32.1 soap.32.2 soap.32.3 soap.33.1 soap.33.2 soap.33.3 soap.34.1 soap.34.2 soap.34.3 soap.35.1 soap.35.2 soap.35.3 soap.36.1 soap.36.2 soap.36.3 soap.37.1 soap.37.2 soap.37.3 soap.38.1 soap.38.2 soap.38.3 soap.39.1 soap.39.2 soap.39.3 soap.40.1 soap.40.2 soap.40.3 soap.41.1 soap.41.2 soap.41.3 soap.42.1 soap.42.2 soap.42.3 soap.43.1 soap.43.2 soap.43.3 soap.44.1 soap.44.2 soap.44.3 soap.45.1 soap.45.2 soap.45.3 soap.46.1 soap.46.2 soap.46.3 soap.47.1 soap.47.2 soap.47.3 soap.48.1 soap.48.2 soap.48.3 soap.49.1 soap.49.2 soap.49.3 soap.50.1 soap.50.2 soap.50.3 soap.51.1 soap.51.2 soap.51.3 soap.52.1 soap.52.2 soap.52.3 soap.53.1 soap.53.2 soap.53.3 soap.54.1 soap.54.2 soap.54.3 soap.55.1 soap.55.2 soap.55.3 soap.56.1 soap.56.2 soap.56.3 soap.57.1 soap.57.2 soap.57.3 soap.58.1 soap.58.2 soap.58.3 soap.59.1 soap.59.2 soap.59.3 soap.60.1 soap.60.2 soap.60.3 soap.61.1 soap.61.2 soap.61.3 soap.62.1 soap.62.2 soap.62.3 soap.63.1 soap.63.2 soap.63.3 soap.64.1 soap.64.2 soap.64.3 soap.65.1 soap.65.2 soap.65.3 soap.66.1 soap.66.2 soap.66.3 soap.67.1 soap.67.2 soap.67.3 soap.68.1 soap.68.2 soap.68.3 soap.69.1 soap.69.2 soap.69.3 soap.70.1 soap.70.2 soap.70.3 soap.71.1 soap.71.2 soap.71.3 soap.72.1 soap.72.2 soap.72.3 soap.73.1 soap.73.2 soap.73.3 soap.74.1 soap.74.2 soap.74.3 soap.75.1 soap.75.2 soap.75.3 soap.76.1 soap.76.2 soap.76.3
0.000000 5.3739 5.3189 6.4924 6.0785 6.3903 6.9409 5.2246 4.6212 5.9061 4.1511 4.0573 4.7709 4.5764 5.2386 5.4536 6.4097 6.9494 8.0462 8.3058 7.8752 8.8313 8.1728 7.8564 9.1499 9.2198 7.6869 10.0432 10.1818 9.0589 10.5571 7.8038 8.0779 8.1486 8.2261 8.2375 8.9137 13.1112 11.5062 14.2129 5.3234 5.3345 6.4221 6.0131 6.2499 6.8923 4.0665 4.0244 4.6783 5.4611 4.8335 6.1604 4.5678 5.1760 5.4657 6.5298 7.0866 8.2041 8.3052 7.9518 8.8008 8.3534 7.9700 9.2914 8.9858 7.4976 9.8040 10.0939 8.8693 10.4755 7.8831 8.1124 8.1852 8.4525 8.4195 9.0012 12.6083 11.1732 13.7332 3.1853 2.4422 3.0983 5.2847 4.0223 4.7505 5.0764 3.9788 5.3169 2.7503 2.2456 3.0933 7.5482 5.6437 8.4672 4.7878 3.7804 5.2445 6.6407 5.3949 6.5881 5.7626 4.5726 5.4500 9.2051 7.5949 9.2700 10.6522 9.2379 11.5987 6.8246 5.2193 6.7261 8.7895 6.4347 8.5113 9.8873 8.1552 9.4047 7.4054 5.5790 7.6670 9.4045 7.5583 9.4808 9.3070 7.5297 9.3143 3.8911 2.8561 3.8631 4.4872 3.0042 4.1091 4.3846 2.9167 4.0029 3.8727 2.8685 3.8882 3.1977 2.4422 3.1223 5.3178 4.0774 4.8516 5.2391 4.1314 5.3919 2.7439 2.2344 3.0599 7.4101 5.6020 8.4271 4.8090 3.7893 5.2875 5.3773 4.2736 5.1331 6.6020 5.2857 6.5914 9.1471 7.5439 9.1758 10.3645 9.0638 11.3519 6.9691 5.3286 6.8511 8.8125 6.4630 8.4846 9.6834 7.8991 9.1113 7.2170 5.4853 7.5350 9.2268 7.3981 9.4124 9.2451 7.4593 9.2829 4.2800 4.4397 4.6966 6.3508 6.4476 7.6988 7.0824 6.4238 8.0042 4.4644 4.7579 5.9902 6.9691 5.9845 7.2233 5.7645 5.3416 6.2066 4.8573 4.2211 5.0366 4.8218 4.1793 5.0233 4.2408 4.4088 4.6487 6.3222 6.4139 7.6069 6.9824 6.3145 7.8332 4.5577 4.8675 6.2457 6.8375 5.8557 7.1789 5.7201 5.3280 6.1530

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