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matta-research-group
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QCflow
Workflow tools for high-throughput QC calculations
MIT License
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Checkpoint file dependencies do not work
#33
TristanSJones
opened
7 months ago
1
CREATE function updates
#32
TristanSJones
closed
8 months ago
2
add tests
#31
micaela-matta
opened
11 months ago
0
Opt simple
#30
micaela-matta
closed
11 months ago
0
add an option to run simple opt/sp job
#29
micaela-matta
closed
11 months ago
0
Adding functions that can test wether a calculation has been succesful
#28
TristanSJones
closed
8 months ago
0
updating the dictionaries
#27
HongdingZhang16
closed
1 year ago
0
generate all possible dimers
#26
micaela-matta
closed
8 months ago
0
Energy cal
#25
HongdingZhang16
opened
1 year ago
0
Frag list update, new function, new dictionaries
#24
HongdingZhang16
closed
1 year ago
0
change `make_trimer_dic` and `make_dimer_dic` functions
#23
micaela-matta
closed
8 months ago
1
Fixing multitude of issues
#22
TristanSJones
closed
1 year ago
1
Title in .com file is SMILE string
#21
TristanSJones
closed
1 year ago
0
new frags line 40 to 43 for all, line 30 for tor_
#20
HongdingZhang16
closed
1 year ago
0
workflow input must be a list of fragments with 2 attachment points
#19
micaela-matta
closed
1 year ago
0
Fragments smi files
#18
HongdingZhang16
closed
1 year ago
0
Upload fragment list(s)
#17
micaela-matta
closed
1 year ago
1
Torsional parser
#16
TristanSJones
closed
1 year ago
0
Creating a README/.yml file with naming conventions etc
#15
TristanSJones
closed
1 year ago
2
Remove _io from all file names
#14
TristanSJones
closed
1 year ago
0
Basis set customisation/functional customisation
#13
TristanSJones
closed
1 year ago
0
Dimers name of folders
#12
TristanSJones
closed
1 year ago
0
New run_opt_neutral function
#11
TristanSJones
closed
8 months ago
0
Not calling the checkpoint correctly
#10
TristanSJones
closed
1 year ago
1
Creating three levels of submission
#9
TristanSJones
closed
8 months ago
0
Job_type change for write_gaussian, write_slurm and submit_slurm
#8
TristanSJones
closed
1 year ago
0
create single gaussian input writer for multiple job types
#7
micaela-matta
closed
1 year ago
2
Splitting functions
#6
TristanSJones
closed
1 year ago
2
Error that is being given
#5
TristanSJones
closed
1 year ago
1
Output file name
#4
TristanSJones
closed
1 year ago
0
Changes the way folders are created
#3
TristanSJones
closed
1 year ago
2
SMILES Input
#2
TristanSJones
closed
1 year ago
1
Folder Creation
#1
TristanSJones
closed
1 year ago
0