Hi! I just came across this edge case. In simulation.json, it is possible to specify:
"Components": [
{
"Name": "path/to/my/component",
...
}
]However, this causes some properties to fail to output if the component name is included in the output file (I verified this behavior for bias factors and density grids). The issue can be seen for example in density_grid.cpp#L202, where the component name is directly passed to the filename string when instancing std::ostream.
I attached two input examples, one working and one failing. The only thing changing between the two is whether the adsorbate molecule is in a different directory or not. Having the framework .cif file in a different directory does not trigger the bug, but since "Name": "path/to/my/framework" is also a valid json setting, this might create similar problems elsewhere.
Thank you for your work!
Tested RASPA version: 3.0.28
bugreport.zip
Hi! I just came across this edge case. In
simulation.json, it is possible to specify:However, this causes some properties to fail to output if the component name is included in the output file (I verified this behavior for bias factors and density grids). The issue can be seen for example in density_grid.cpp#L202, where the component name is directly passed to the filename string when instancing
std::ostream.I attached two input examples, one working and one failing. The only thing changing between the two is whether the adsorbate molecule is in a different directory or not. Having the framework
.ciffile in a different directory does not trigger the bug, but since"Name": "path/to/my/framework"is also a valid json setting, this might create similar problems elsewhere.Thank you for your work!
Tested RASPA version: 3.0.28
bugreport.zip