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Added tests on perovskite CVs that were used by Lorenzo Gigli
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Gareth Aneurin Tribello
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Gareth Aneurin Tribello
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Apr 25, 2024
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,2 @@ | ||
| #! FIELDS time CV1 | ||
| 0.000000 7.338286e+02 |
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| @@ -0,0 +1,2 @@ | ||
| #! FIELDS time CV2 | ||
| 0.000000 -6.796922e+00 |
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| @@ -0,0 +1 @@ | ||
| include ../../scripts/test.make |
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| plumed_modules=metatensor | ||
| plumed_needs=metatensor | ||
| type=driver | ||
| # this is to test a different name | ||
| arg="--plumed plumed.dat --ixyz config.xyz --dump-forces forces --dump-forces-fmt %8.4f --length-units A" # --debug-forces forces.num" | ||
|
|
||
| function plumed_regtest_before(){ | ||
| python soap_cv.py | ||
| echo Generated model using soap_cv.py | ||
| } |
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