examples/xray_deposition.py not working for me

[CV-GPhL]

I get a successful authentication, deposition etc etc - all looks fine ... but: no metadata is filled in and the modified files on the test server (that I can download) are VERY different from what I get when I upload the same two mmCIF files manually on the test server. It seems as if two different paths are chosen: a good/working one if I upload manually and a broken/buggy one if I go via onedep_lib.

This is visible in the entry.id and *.entry_id items after files are processed and in the renamed data_* datablock name:

Starting with a model file containing

data_xxxx
_entry.id xxxx
_cell.entry_id xxxx
_symmetry.entry_id xxxx
_reflns.entry_id xxxx
_exptl.entry_id xxxx
_refine.entry_id xxxx
_refine_analyze.entry_id xxxx

I get for manual upload

data_D_800394
_atom_sites.entry_id                    D_800394 
_cell.entry_id                     D_800394 
_entry.id         D_800394 
_exptl.entry_id                   D_800394 
_pdbx_database_status.entry_id                             D_800394 
_pdbx_database_status.replaced_entry_id                    ? 
_pdbx_entry_details.entry_id                   D_800394 
_refine.entry_id                                 D_800394 
_refine_analyze.entry_id                        D_800394 
_reflns.entry_id                                       D_800394 
_struct.entry_id                                   D_800394 
_symmetry.entry_id                         D_800394 

but when using onedep_lib (via examples/xray_deposition.py) I get:

data_xxxx
_struct.entry_id                  xxxx 
_exptl.entry_id   D_800393 
_pdbx_database_status.entry_id                       D_800393 
_cell.entry_id           xxxx 
_symmetry.entry_id                         xxxx 
_atom_sites.entry_id                    xxxx 
_reflns.entry_id                                       xxxx 
_refine.entry_id                                 xxxx 
_refine_analyze.entry_id                        xxxx 
_pdbx_entry_details.entry_id                   xxxx 
_entry.id   xxxx 

Claude suggests that the webUI goes via "DiffractionPipeline._convert_model" while onedep_lib goes through "run_sandboxed/process_files" ... not sure what to make of that though.

So at the moment I know that the mmCIF files are healthy (manual upload gives something very sensible) but uploading via onedep_lib stumbles somewhere and I get garbage. Could also be something on my side ... but: it also fails when using a pair of existing PDB archive files:

curl -o 12FA_model.cif https://files.rcsb.org/download/12FA.cif
curl -o 12FA_refln.cif https://files.rcsb.org/download/12FA-sf.cif

and using those two files (in examples/xray_deposition.py) gives me

✓ Deposit initialized  session_id=8f26357f-e32b-43fe-8748-cf1b058b6aaf
✓ Experiment type set  
✓ Auth key valid
✗ Required files check (empty session)
  FATAL [REQ_FILES_MISSING] Missing required coordinate file: expected one of co-pdb or co-cif
  FATAL [REQ_FILES_MISSING] Missing required structure factors file: expected one of xs-cif or xs-mtz
✓ Added coord file  file_id=09604b80-8f3b-4726-b84d-3876c134ba32  type=co-cif
✓ Added SF file  file_id=64897f4e-365f-4b92-8a77-4ad2f368d5b7  type=xs-cif
✓ check_mmcif_file (coord)
✓ check_mmcif_category (coord, _atom_site)
✓ check_mmcif_field (coord, _atom_site, id)
✓ check_file_type (coord, MMCIF_COORD)
✓ check_mmcif_file (sf)
✓ check_file_type (sf, CRYSTAL_STRUC_FACTORS)
✓ Required files check (with files)
✓ Deposit submitted  dep_id=D_800396
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✗ get_status() failed: Failed to access the API
✓ Processing finished  dep_id=D_800396

Done. Log in to the DepUI to complete your submission.

but a deposition with no metadata filled in and where the converted model mmCIF has

data_12FA
_struct.entry_id                     12FA 
_struct_keywords.entry_id        12FA 
_exptl.entry_id   D_800396 
_pdbx_database_status.entry_id                       D_800396 
_cell.entry_id                     12FA 
_symmetry.entry_id                         12FA 
_atom_sites.entry_id                    12FA 
_reflns.entry_id                                       12FA 
_refine.entry_id                                 12FA 
_pdbx_entry_details.entry_id                   12FA 

i.e. a mixture.

Any ideas where to check/look next about what I might be doing wrong here?