graeter-group / colbuilder

Building collagen fibrils from amino acids sequences
Apache License 2.0
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geometry generation error #11

Closed ncyx closed 2 weeks ago

ncyx commented 1 month ago

Encountered error:

An error occurred during geometry generation: System.get_size() got an unexpected keyword argument 'system'

Colbuilder Error: Geometry generation failed: Geometry generation failed: System.get_size() got an unexpected keyword argument 'system'

Config:

mode: null
config_file: /Users/ncyx/Desktop/webserver_colbuilder/static/jobs_results/1727165105/short_collagen_test_job_status-1727165105.yaml
debug: false
sequence_generator: false
fasta_file: /Users/ncyx/Desktop/webserver_colbuilder/static/jobs_results/1727165105/homosapiens.fasta
output_prefix: my_collagen_sequence
species: Homo_sapiens
crosslink: true
n_term_type: HLKNL
c_term_type: LKNL
n_term_combination: 5.B - 944.B
c_term_combination: 1047.C - 98.B
geometry_generator: true
file: /Users/ncyx/Desktop/webserver_colbuilder/static/jobs_results/1727165105/human-T.pdb
output: collagen_output
working_directory: ./
contact_distance: 10.0
fibril_length: 50.0
crystalcontacts_file: null
connect_file: null
crystalcontacts_optimize: false
mix_bool: false
ratio_mix: null
files_mix: null
replace_bool: false
ratio_replace: null
replace_file: null
topology_generator: false
force_field: amber99
johibuck commented 1 month ago

is resolved by not giving system to the function below in optimize.py, line 182: id=float(system.get_size()) (will be included in my next push request ;) )