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Describe the bug
A clear and concise description of what the bug is.
For a long period of time I have seen intermittent issues in the instrument Test_Powders that take cif/ncmat input and tests across PowderN, NCrystal_sample and Single_crystal.
(PowderN today take all of laz/lau,cif, NCrystal cfg-strings and actual NCrystal ncmat files. A similar development is planned for Single_crystal wrt. NCrystal support.)
The issues
Occur on all platforms, but more often on Windows and macOS than Linux
come in thee form of either
a full crash (detector value -1 and non-zero exit value
numbers that are 25%-200% off (and a non-zero exit value)
numbers that are 25%-200% off
After some investigation it seems the errors mostly/always come when a cif file is used, i.e when cif2hkl is used as an external process to convert cif -> hkl list.
For most of the cif-files we ship, an ncmat equivalent exists (see nctool -b for stdlib:: list or convert e.g. a COD cif-file via e.g. nncrystal_cif2ncmat codid::1000236 # Na2Ca3Al2F14 -> autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat
Expected behavior
Should rather "just work" ;-)
Additional context
Deeper investigation of underlying cif2hkl / CrysFMLFortran code will come -> issue on relevant repo
Describe the bug
A clear and concise description of what the bug is.
For a long period of time I have seen intermittent issues in the instrument Test_Powders that take
cif/ncmatinput and tests acrossPowderN,NCrystal_sampleandSingle_crystal.(
PowderNtoday take all oflaz/lau,cif, NCrystalcfg-strings and actual NCrystalncmatfiles. A similar development is planned forSingle_crystalwrt. NCrystal support.)The issues
-1and non-zero exit valueAfter some investigation it seems the errors mostly/always come when a
ciffile is used, i.e when cif2hkl is used as an external process to convertcif->hkllist.Workarounds
%Exampleuse ofcif-files.ncmatequivalent exists (seenctool -bforstdlib::list or convert e.g. aCODcif-file via e.g.nncrystal_cif2ncmat codid::1000236 # Na2Ca3Al2F14->autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmatExpected behavior
Should rather "just work" ;-)
Additional context
Deeper investigation of underlying
cif2hkl/CrysFMLFortrancode will come -> issue on relevant repo