Giters
matta-research-group
/
QCflow
Workflow tools for high-throughput QC calculations
Geek Repo:
Geek Repo
Github PK Tool:
Github PK Tool
Stargazers:
Watchers:
1
Issues:
21
Forks:
matta-research-group/QCflow Issues
Checkpoint file dependencies do not work
Updated
7 months ago
Comments count
1
add tests
Updated
a year ago
add an option to run simple opt/sp job
Closed
a year ago
generate all possible dimers
Closed
8 months ago
change `make_trimer_dic` and `make_dimer_dic` functions
Closed
8 months ago
Comments count
1
Title in .com file is SMILE string
Closed
2 years ago
workflow input must be a list of fragments with 2 attachment points
Closed
2 years ago
Upload fragment list(s)
Closed
2 years ago
Comments count
1
Creating a README/.yml file with naming conventions etc
Closed
a year ago
Comments count
2
Remove _io from all file names
Closed
2 years ago
Basis set customisation/functional customisation
Closed
2 years ago
Dimers name of folders
Closed
2 years ago
New run_opt_neutral function
Closed
8 months ago
Not calling the checkpoint correctly
Closed
2 years ago
Comments count
1
Creating three levels of submission
Closed
8 months ago
Job_type change for write_gaussian, write_slurm and submit_slurm
Closed
2 years ago
create single gaussian input writer for multiple job types
Closed
2 years ago
Comments count
2
Error that is being given
Closed
2 years ago
Comments count
1
Output file name
Closed
2 years ago
SMILES Input
Closed
2 years ago
Comments count
1
Folder Creation
Closed
2 years ago