Fix Error Jobs in "OpenFF Group1 Torsions" TorsionDriveDataset

[yudongqiu]

The "OpenFF Group1 Torsions" dataset was submitted a while ago. There were some error jobs caused by difficulties in full 360 torsion scans.

@dgasmith and I tried to fix the issues last time by adding a keyword "energy_upper_limit: 0.05" in the torsiondrive input. This method fixed all of the errors in my local server during test, but on the public server it has not fixed the errors yet.

Among the total 820 jobs, 819 of them should finish successfully, and 1 should be removed due to 3 atoms in a straight line.

@dgasmith Could you please help me to restart the jobs in "IMCOMPLETE" state here? If it's really hard to fix, another option is that we can re-submit this dataset with the new keyword.

[dgasmith]

Which entry should be removed and can you verify that 22 incomplete have updated their input parameters include energy_upper_limit?

[yudongqiu]

@dgasmith The entry should be removed is "c1cc[c:4]([c:3](c1)[C:2]#[N:1])NC(=O)Nc2ccccn2" Yes I have checked that their input parameters includ energy_upper_limit: 0.05