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doyle-lab-ucla
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auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
https://doyle-lab-ucla.github.io/auto-qchem/
GNU General Public License v3.0
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substructure query update (remove Hs); groupby select double [[
#41
beef-broccoli
closed
1 month ago
0
conf data extraction methods
#40
beef-broccoli
closed
1 month ago
0
Create DESCRIPTOR.md
#39
beef-broccoli
closed
1 month ago
0
Update README.md
#38
beef-broccoli
closed
1 month ago
0
bridges2 slurm script update
#37
beef-broccoli
closed
3 months ago
0
bridges2 slurm script; tqdm test; pd.applymap() update
#36
beef-broccoli
closed
3 months ago
0
enable slurm for Bridges2
#35
WinstonGee
closed
4 months ago
0
update dev2 to master
#34
WinstonGee
closed
4 months ago
0
Preserve standard login to hoffman2
#33
WinstonGee
closed
6 months ago
0
Change path to g16 after winter update of Hoffman2
#32
WinstonGee
closed
6 months ago
0
how to get all features like your previous paper provided
#31
a09358872999
closed
6 months ago
1
fix indents for rsa key enabled login to hoffman2
#30
beef-broccoli
closed
7 months ago
0
enable connecting to Hoffman2 with rsa key
#29
WinstonGee
closed
7 months ago
0
500 Internal Server Error on Database Website
#28
Sn1perMcMarc
closed
8 months ago
1
fix retrieving jobid from Hoffman queue
#27
WinstonGee
closed
1 year ago
0
SLURM preliminary handling of Gaussian labeling error and bug fix for…
#26
WinstonGee
closed
1 year ago
0
autoqchem.openbabel_functions
#25
AlbaCarCer
opened
1 year ago
1
preliminary handling of Gaussian labeling error; bug fix for neg freq exceptions
#24
WinstonGee
closed
1 year ago
0
Known bug for v1.2.6
#23
beef-broccoli
opened
1 year ago
0
mongoDB multiple client connections for a single execution
#21
beef-broccoli
opened
1 year ago
0
v1.3.0 setup.py change, INSTALL.md update
#20
beef-broccoli
closed
1 year ago
0
Minor aesthetics update in sge_manager.py
#19
WinstonGee
closed
1 year ago
0
modified UCLA instructional tutorial; minor aesthetics changes
#18
WinstonGee
closed
1 year ago
0
dependency issue that involves python 3.7, openbabel 2.4 and numpy 1.21
#17
beef-broccoli
closed
1 year ago
1
Bump numpy from 1.21.6 to 1.22.0
#16
dependabot[bot]
closed
1 year ago
1
Update README.md
#15
beef-broccoli
closed
1 year ago
0
Unable to connect to the server
#14
PsychLover
closed
1 year ago
0
Enable Auto-QChem on Hoffman2 at UCLA with SGE scheduler
#13
WinstonGee
closed
1 year ago
0
Gaussian inputs for differents computational parameters have same name
#12
truejulosdu13
opened
1 year ago
3
jobs
#11
truejulosdu13
closed
1 year ago
0
pr
#10
beef-broccoli
closed
2 years ago
0
Consider adding a description to the repo and some tags
#9
sgbaird
closed
2 years ago
1
DB Descriptors: duplicate molecules results in sum of molecule descriptors not Boltzmann average
#8
samellis
opened
2 years ago
1
DB Interface: downloading descriptors downloads all molecules in database
#7
samellis
closed
2 years ago
2
Bug fix
#6
Yujikaiya
closed
2 years ago
0
Error caused by capital letter (Density/density))
#5
Yujikaiya
closed
2 years ago
0
How to do quantum computation when there are 3 or more non-bonded fragments?
#4
stephenokj78
closed
2 years ago
1
How to compute dft on computing cluster?
#3
stephenokj78
closed
2 years ago
0
Abnormal molecule structure
#2
Yujikaiya
closed
2 years ago
2
Slurm manager timeout error
#1
fnthibaud
closed
2 years ago
2