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22 Open 9 Closed
22 Open 9 Closed
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Issues list

[Bug Report] AttributeError: module 'scipy.stats' has no attribute 'gibrat'
#91 opened Jul 28, 2023 by calvinp0
2
How to run AutoTST
#81 opened Jun 7, 2020 by AH9316
3
log to TS
#75 opened May 5, 2020 by davidfarinajr
Loading RMG-database and TS database
#73 opened May 1, 2020 by davidfarinajr
1
Look into ASE Gaussian Optimizers
#72 opened Apr 14, 2020 by nateharms
Building of TSs with reactant and product species geometries
#70 opened Mar 23, 2020 by nateharms
3 tasks
1
input file for Job
#65 opened Mar 9, 2020 by davidfarinajr
1
Use pyslurm instead of subprocess to submit batch jobs
#61 opened Feb 21, 2020 by skrsna
Add additional tests when validating IRCs
#55 opened Jan 6, 2020 by nateharms
resonance generation creates charged species
#53 opened Jan 6, 2020 by davidfarinajr
1
Symmetry number estimations not always accurate
#49 opened Nov 19, 2019 by nateharms
4
Missing unit tests for autotst/data/update.py
#45 opened Oct 22, 2019 by nateharms
Be ready to run many jobs in parallel
#44 opened Oct 1, 2019 by rwest
Optimize RMSD value
#42 opened Sep 25, 2019 by davidfarinajr
Make global QM calculator object for Gaussian and Orca to inherit from
#41 opened Sep 25, 2019 by davidfarinajr
Think about adding templating when generating TS guesses
#33 opened Jul 30, 2019 by nateharms
reduce computational cost
#32 opened Jul 16, 2019 by davidfarinajr
Gaussian doesn't like writing scratch temp files to '/tmp' in discovery
#30 opened Jun 18, 2019 by davidfarinajr
6
would be nice to avoid needing $AUTOTST environment variable
#26 opened May 31, 2019 by rwest
1
Examples and iPython Notebooks are out of date bug Something isn't working
#18 opened Mar 28, 2019 by nateharms
Addition of Hindered Rotor Calculations to AutoTST missing feature Something is missing and needs to be added
#16 opened Mar 28, 2019 by nateharms
2 tasks
@C-Underkoffler
Add additional calculators to AutoTST missing feature Something is missing and needs to be added
#15 opened Mar 28, 2019 by nateharms
2 tasks
@nateharms
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