ReactionMechanismGenerator AutoTST issues

ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations

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AutoTST Updates

#92 calvinp0 opened 11 months ago
0
[Bug Report] AttributeError: module 'scipy.stats' has no attribute 'gibrat'

#91 calvinp0 opened 11 months ago
2
Smiles parse

#90 calvinp0 closed 1 year ago
2
Incrementing the cclib version

#89 alongd closed 3 years ago
3
Suggestion to increment cclib version

#88 alongd closed 3 years ago
1
Minor: Correct a typo in a warning message that causes an error

#87 alongd closed 3 years ago
1
[WIP] Hindered Rotor Approximation

#86 nateharms closed 2 years ago
1
Fix of Conformer Analysis Issues for Migration TSs

#85 nateharms closed 3 years ago
3
[WIP] Type hint support

#84 skrsna closed 3 years ago
0
Input/Output of Statmech Calculations

#83 nateharms closed 3 years ago
6
FixUp to Errors introduced in recent Vibrational Analysis PRs

#82 nateharms closed 4 years ago
3
How to run AutoTST

#81 AH9316 opened 4 years ago
3
WIP Statmech calc revisions

#80 davidfarinajr closed 2 years ago
0
Fix-ups to Vibrational Analysis

#79 nateharms closed 4 years ago
3
Added connect_the_dots Vibrational Analysis methods to validate TS

#78 davidfarinajr closed 4 years ago
9
Halogen families

#77 davidfarinajr closed 2 years ago
1
try is_linear()

#76 davidfarinajr closed 4 years ago
4
log to TS

#75 davidfarinajr opened 4 years ago
0
Add type hint support for AutoTST

#74 skrsna closed 4 years ago
1
Loading RMG-database and TS database

#73 davidfarinajr opened 4 years ago
1
Look into ASE Gaussian Optimizers

#72 nateharms opened 4 years ago
0
Reworked Conformer Analysis for XSEDE

#71 nateharms closed 4 years ago
3
Building of TSs with reactant and product species geometries

#70 nateharms opened 4 years ago
1
linear torsion angle fix

#69 davidfarinajr closed 4 years ago
6
[WIP] Creating a Job superclass with ThermoJob and KineticJob subclasses

#68 nateharms closed 2 years ago
9
Converted "".format() to f-string literals

#67 rwest closed 4 years ago
9
Removed unnecessary aspects of StatMech

#66 nateharms closed 4 years ago
2
input file for Job

#65 davidfarinajr opened 4 years ago
1
Added account specification to a Job

#64 nateharms closed 4 years ago
5
Addressed typos in Updating Methods for the TS Databases

#63 nateharms closed 4 years ago
6
This PR addresses the memory leak with dftb+ calculator on XSEDE's comet.

#62 skrsna closed 4 years ago
8
Use pyslurm instead of subprocess to submit batch jobs

#61 skrsna opened 4 years ago
0
fix the typo in method opt_conf in systematic.py

#60 skrsna closed 4 years ago
2
Incrementing radicals, specifically for excited [CH]

#59 nateharms closed 4 years ago
5
Created a formal LICENSE.txt file

#58 nateharms closed 4 years ago
2
Made submit and check_complete methods more robust

#57 nateharms closed 4 years ago
7
Update issue templates

#56 nateharms closed 4 years ago
2
Add additional tests when validating IRCs

#55 nateharms opened 4 years ago
0
Refactoring AutoTST with USRRI Standards

#54 nateharms closed 4 years ago
5
resonance generation creates charged species

#53 davidfarinajr opened 4 years ago
1
Addressed a Typo in IRC validation

#52 nateharms closed 4 years ago
2
[WIP] Creating a release branch for pip and conda instillation

#51 nateharms closed 4 years ago
1
Updated symmetry calculations

#50 nateharms closed 4 years ago
4
Symmetry number estimations not always accurate

#49 nateharms opened 4 years ago
4
Addressing issues with resonance structures.

#48 nateharms closed 4 years ago
1
`ActionError` and `IndexError` while trying to get transition states of H abstraction reactions from importer

#47 skrsna closed 4 years ago
1
TypeError: cannot serialize '_io.TextIOWrapper' while pickling conformer objects generated by HotBit

#46 skrsna closed 4 years ago
5
Missing unit tests for `autotst/data/update.py`

#45 nateharms opened 4 years ago
0
Be ready to run many jobs in parallel

#44 rwest opened 4 years ago
0
Transition from Python 2 to 3

#43 nateharms closed 4 years ago
1