CrysFML issueshttps://code.ill.fr/scientific-software/crysfml/-/issues2023-10-02T16:21:50+02:00https://code.ill.fr/scientific-software/crysfml/-/issues/6MnSi Xray F2 calculation gives only zeros2023-10-02T16:21:50+02:00Emmanuel FarhiMnSi Xray F2 calculation gives only zerosHi Juan,
I'm using CrysFML to compute the F2 for X-rays. Some materials result in all F2 being zeros.
- [MnSi.cif](/uploads/bb381eebf56bdc12f914168543b29114/MnSi.cif)
The code I'm using is https://gitlab.com/soleil-data-treatment/solei...Hi Juan,
I'm using CrysFML to compute the F2 for X-rays. Some materials result in all F2 being zeros.
- [MnSi.cif](/uploads/bb381eebf56bdc12f914168543b29114/MnSi.cif)
The code I'm using is https://gitlab.com/soleil-data-treatment/soleil-software-projects/cif2hkl which is short calls:
- ReadN_set_Xtal_Structure
- Hkl_Uni or Hkl_Gen_SXtal
- Structure_Factors
Do you have a hint to explain/fix this ?https://code.ill.fr/scientific-software/crysfml/-/issues/5MSpG%Num_aLat used uninitialized in CFML_From_CIF2022-03-31T13:18:35+02:00Pietro BONFAMSpG%Num_aLat used uninitialized in CFML_From_CIFI spent quite some time trying to create a python interface for you library. It ended segfaulting all the time and I though of a linking error because static linking worked fine.
However, after some code inspection, I think that the iss...I spent quite some time trying to create a python interface for you library. It ended segfaulting all the time and I though of a linking error because static linking worked fine.
However, after some code inspection, I think that the issue is code related instead.
I'm reading a mcif file and the code segfaults in `Cleanup_Symmetry_Operators` at about line 620 ( added many print statements so I don't know exactly, but it's where the comment `!Second apply the lattice centring anti-translations` is).
It turns out that the variable `MSpG%Num_aLat` in CFML_From_CIF.f90 has MAX_INT value when compiled in my module while it's zero in static compilation. From a quick inspection of the code I do not see it being set anywhere when reading a mcif.
I fixed my problem changed lines around 460 to
if(num_alat > 0) then
MSpG%MagType=4
if(allocated(MSpG%aLatt_trans)) deallocate(MSpG%aLatt_trans)
allocate(MSpG%aLatt_trans(3,num_alat))
MSpG%aLatt_trans = aLat_tr(:,1:num_alat)
MSpG%Num_aLat=num_alat
else
MSpG%Num_aLat=num_alat
end if
Not sure it's correct but seems to work for the files I tried till now.https://code.ill.fr/scientific-software/crysfml/-/issues/4Set up cmake for Src08 folder2022-03-31T13:18:47+02:00Remi PerenonSet up cmake for Src08 folderDeal with Fortran submodulesDeal with Fortran submodulesRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/issues/3Set up automatic tests2022-03-31T13:19:04+02:00Remi PerenonSet up automatic testsRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/issues/2Set cmake and compilation for nexus reading2022-03-31T13:19:16+02:00Remi PerenonSet cmake and compilation for nexus readingRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/issues/1Set up continuous integration2019-05-09T12:07:16+02:00Remi PerenonSet up continuous integrationAutomatic compilation for Ubuntu, Windows and macOSAutomatic compilation for Ubuntu, Windows and macOSRemi PerenonRemi Perenon