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Add Tests for all available calculators

Open PythonFZ opened this issue 4 years ago • 0 comments
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Currently implemented calculator tests:

Tests

Fast

  • [x] RadialDistributionFunction in b41125b5e2f39c4444afa6bd7aed7394b6665fb7
  • [x] EinsteinDiffusionCoefficients in ea24bb40b17e52e4ee975949c11874a13a8af019
  • [x] PotentialOfMeanForce in c07c794557c055f41ff158a26e326409d370ac24
  • [x] CoordinationNumbers in 70cb64c8f9a447e47a29fdc3982ae0e7acdb60b1
  • [x] KirkwoodBuffIntegral in f2e067f24152c8657934498ffa7b86be4f22897b
  • [x] GreenKuboSelfDiffusionCoefficients in f743afed46f4b70c4f8036d87fdbdf4138fc75e4
  • [x] EinsteinHelfandIonicConductivity in 7b4114c5af2962c260c1335a3fce6f3744d483f1 (large uncertainty)
  • [x] GreenKuboIonicConductivity in af764c23d015003e6d6671ff3ec105dcfd9e35cf
  • [x] AngularDistributionFunction in e22b40344f3ea22ce8466f9badd70214ef60cba2

Pending

  • [ ] EinsteinDistinctDiffusionCoefficients - draft in cdf10c20129dff133347e07f2679dc052d762011
  • [ ] NernstEinsteinIonicConductivity draft in 2b20acd0accf3801cf3f83b37fc182e0a522f3cc
  • [ ] GreenKuboViscosity - missing data with stresses - draft in cdf10c20129dff133347e07f2679dc052d762011
  • [ ] StructureFactor - super slow draft in cdf10c20129dff133347e07f2679dc052d762011
  • [ ] EinsteinHelfandThermalConductivity - missing data with KE
  • [ ] EinsteinHelfandThermalKinaci - draft in 0f8a7f58e8b68e6702af0ebab1cc88e10f8eded8
  • [ ] GreenKuboViscosityFlux - draft in 25ac5d2486360163631ae437238fcc75b237c923
  • [ ] GreenKuboDistinctDiffusionCoefficients - draft in 49a731c1b0c6ed2f254f3f9f9a43760d8a3f5d8f
  • [ ] GreenKuboThermalConductivity - draft in 91e53d927158b5f5fd4c52dc6e24ef8ca844f39e

PythonFZ avatar Sep 01 '21 09:09 PythonFZ