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Add an input consistency check. #5209

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Nov 6, 2024
Merged

Add an input consistency check. #5209

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12 changes: 10 additions & 2 deletions src/Particle/ParticleIO/XMLParticleIO.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -178,7 +178,9 @@
}

if (ntot > 0 && num_non_zero_group != nat_group.size())
throw UniformCommunicateError("Some 'group' XML element node doesn't contain a 'size' attribute! 'size = 0' is not allowed in the input. Make appropriate adjustments to the input or converter.");
throw UniformCommunicateError(

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"Some 'group' XML element node doesn't contain a 'size' attribute! 'size = 0' is not allowed in the input. "
"Make appropriate adjustments to the input or converter.");
}

{ // parse all the 'attrib's to obtain or verify the total number of particles
Expand Down Expand Up @@ -441,13 +443,19 @@
pAttrib.add(utype, condition_tag); //condition
pAttrib.add(size_in, "size"); //size
pAttrib.put(cur);

if (oname.empty() || otype.empty())
{
app_error() << " Missing attrib/@name or attrib/@datatype " << std::endl;
app_error() << R"( <attrib name="aname" datatype="atype"/>)" << std::endl;
return;
}
int t_id = ref_AttribList.getAttribType(otype);

if (utype == 1 && !ref_.getLattice().explicitly_defined)
throw UniformCommunicateError(
"Fractional coordinates cannot be used without an explicit lattice in the <simulationcell/>!");

const int t_id = ref_AttribList.getAttribType(otype);

if (oname == ionid_tag)
throw UniformCommunicateError("'ionid' should not be parsed by getPtclAttrib.");
Expand Down
23 changes: 21 additions & 2 deletions src/Particle/ParticleIO/tests/test_xml_io.cpp
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Expand Up @@ -27,6 +27,26 @@ namespace qmcplusplus
{
TEST_CASE("read_particleset_xml", "[particle_io][xml]")
{
const char* particles_frac = R"(
<particleset name="ion0" size="1">
<group name="He">
<parameter name="charge">2</parameter>
</group>
<attrib name="position" datatype="posArray" condition="1">
0.1 0.2 0.3
</attrib>
</particleset>
)";
Libxml2Document doc_frac;
REQUIRE(doc_frac.parseFromString(particles_frac));

const SimulationCell simulation_cell;
ParticleSet ions_bad(simulation_cell);

XMLParticleParser parse_ions_bad(ions_bad);
REQUIRE_THROWS_WITH(parse_ions_bad.readXML(doc_frac.getRoot()),
"Fractional coordinates cannot be used without an explicit lattice in the <simulationcell/>!");

const char* particles = R"(<tmp>
<particleset name="ion0" size="1">
<group name="He">
Expand Down Expand Up @@ -57,12 +77,11 @@ TEST_CASE("read_particleset_xml", "[particle_io][xml]")
REQUIRE(okay);

xmlNodePtr root = doc.getRoot();
xmlNodePtr part1 = xmlFirstElementChild(root);

const SimulationCell simulation_cell;
ParticleSet ions(simulation_cell), electrons(simulation_cell);

XMLParticleParser parse_ions(ions);
xmlNodePtr part1 = xmlFirstElementChild(root);
parse_ions.readXML(part1);

REQUIRE(ions.groups() == 1);
Expand Down
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