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Added zenodo config file and self energy test
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mlund committed Oct 29, 2019
1 parent 8444bb5 commit 58200c9
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24 changes: 24 additions & 0 deletions .zenodo.json
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{
"creators": [
{
"name": "Björn Stenqvist",
"affiliation": "Division of Physical Chemistry, Department of Chemistry, Lund University, Sweden",
"orcid": "0000-0002-9099-0663"
},
{
"name": "Mikael Lund",
"affiliation": "Division of Theoretical Chemistry, Department of Chemistry, Lund University, Sweden",
"orcid": "0000-0001-8178-8175"
}
],
"keywords": [
"electrostatics",
"molecular dynamics",
"monte carlo",
"intermolecular interactions",
"multipoles",
"electric field"
],
"license": "mit-license",
"upload_type": "software"
}
1 change: 1 addition & 0 deletions test/unittests.cpp
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Expand Up @@ -662,6 +662,7 @@ TEST_CASE("[CoulombGalore] Splined") {
CHECK(pot.short_range_function_second_derivative(0.5) == Approx(3.36159125).epsilon(tol));
CHECK(pot.short_range_function_third_derivative(0.5) == Approx(-21.54779991).epsilon(tol));
CHECK(pot.short_range_function(1.0) == Approx(0.0).epsilon(tol));
CHECK(pot.self_energy({4.0, 0.0}) == Approx( Wolf(alpha, cutoff).self_energy({4.0, 0.0}) ) );
}

SUBCASE("Poisson") {
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