This would be very useful for future entries in e.g. the CCP-NC database, making them more FAIR. As an example, CASTEP outputs the following sort of information:
calc_code CASTEP
calc_code_version 16.1
calc_code_hgversion f8ea1bd8badc+ Tue, 08 Dec 2015 11:54:45 +0000
calc_code_platform linux_x86_64_ifort15
calc_name ethanol_crystal
calc_comment
calc_xcfunctional PBE
calc_cutoffenergy 800.00000000 eV
calc_pspot H 1|0.6|13|15|17|10(qc=8)
calc_pspot C 2|1.4|10|12|13|20:21(qc=7)
calc_pspot O 2|1.1|15|18|20|20:21(qc=7)
calc_kpoint_mp_grid 3 2 2
calc_kpoint_mp_offset 0.00000000 0.00000000 0.00000000
Adding in as much relevant information as possible would be helpful, ideally following a similar naming convention to CASTEP, where possible.
dceresoli
commented
9 months ago
Hi!
Would it be possible to include more calculation metadata in the [calculation] block of the .magres files?
i.e. here:
https://github.com/dceresoli/qe-gipaw/blob/100c4c5b9f438fe73324a0c7548eba1e54907b7a/src/output_magres.f90#L127
This would be very useful for future entries in e.g. the CCP-NC database, making them more FAIR. As an example, CASTEP outputs the following sort of information:
Adding in as much relevant information as possible would be helpful, ideally following a similar naming convention to CASTEP, where possible.
Many thanks!