Value Error

[pallavsen007]

Hi Flamel developers, Have started uisng alchemlyb but due to sheer complexity have resorted to using flamel. However, with every BAR data I use I get a error like this Traceback (most recent call last): `Traceback (most recent call last): File "/home/pallav/anaconda3/envs/alchemlyb/bin/flamel", line 8, in sys.exit(main()) ^^^^^^ File "/home/pallav/anaconda3/envs/alchemlyb/lib/python3.11/site-packages/flamel/flamel.py", line 200, in main workflow.run( File "/home/pallav/anaconda3/envs/alchemlyb/lib/python3.11/site-packages/alchemlyb/workflows/abfe.py", line 270, in run self.read(use_FEP, use_TI) File "/home/pallav/anaconda3/envs/alchemlyb/lib/python3.11/site-packages/alchemlyb/workflows/abfe.py", line 166, in read index_list = sorted( ^^^^^^^ File "/home/pallav/anaconda3/envs/alchemlyb/lib/python3.11/site-packages/alchemlyb/workflows/abfe.py", line 168, in key=lambda x: column_names.index( ^^^^^^^^^^^^^^^^^^^

` Following is the command:

flamel -a GROMACS -d lambdas/ -f 10 -g -i 50 -j result.csv -m BAR -n dE -o out_data -p lambda -q xvg -r 3 -s 1000 -t 310 -v -w

Can you, please, help us in this issue?

Thank you.

[xiki-tempula]

Sorry this issue somehow escaped my mind. Do you still have the data that causes the issue?

[pallavsen007]

Hi there, it was sorted out. Even I do not remember it. Thanks a lot.