luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
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Query regarding prepare_dual_topology.py #137

Open saikat0003 opened 8 months ago

saikat0003 commented 8 months ago

I am trying to run pyautofep using the tutorial. However, I am getting the following error :

=================== STACK INFO =================== File "/home/saikat/saikat/pyautofep/test-saikat/prepare_dual_topology.py", line 3825, in arguments = process_user_input.read_options(Parser, unpack_section='prepare_dual_topology') File "/home/saikat/saikat/pyautofep/test-saikat/process_user_input.py", line 99, in read_options os_util.local_print('Failed to read internal data file. Cannot continue. Check your install, this should not ' File "/home/saikat/saikat/pyautofep/test-saikat/os_util.py", line 313, in local_print formatted_string = '\n{:=^50}\n{}{:=^50}\n'.format(' STACK INFO ', ''.join(traceback.format_stack()), =================== STACK INFO =================== [ERROR] Failed to read internal data file. Cannot continue. Check your install, this should not happen

Please help me to solve this problem. Screenshot from 2024-03-18 11-23-11