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ReactionMechanismGenerator
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AutoTST
AutoTST: A framework to perform automated transition state theory calculations
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Transition from Python 2 to 3
#43
nateharms
closed
4 years ago
1
Optimize RMSD value
#42
davidfarinajr
opened
4 years ago
0
Make global QM calculator object for Gaussian and Orca to inherit from
#41
davidfarinajr
opened
4 years ago
0
Try leaving open babel there in Travis build
#40
rwest
closed
4 years ago
11
added halogen rads based on covalent radii
#39
davidfarinajr
closed
2 years ago
1
use `getReactionTemplate` to `estimateDistancesUsingGroupAdditivity`
#38
davidfarinajr
closed
4 years ago
1
Species and reaction class changes
#37
davidfarinajr
closed
4 years ago
1
added orca calc
#36
davidfarinajr
closed
4 years ago
1
Systematic - RDKIT RMSD / multiplicity
#35
davidfarinajr
closed
4 years ago
3
Stable
#34
nateharms
closed
5 years ago
3
Think about adding `templating` when generating TS guesses
#33
nateharms
opened
5 years ago
0
reduce computational cost
#32
davidfarinajr
opened
5 years ago
0
Orca autotst calc for fod
#31
davidfarinajr
closed
4 years ago
3
Gaussian doesn't like writing scratch temp files to '/tmp' in discovery
#30
davidfarinajr
opened
5 years ago
6
Make AutoTST compatible with RMG 2.4.0
#29
nateharms
closed
4 years ago
1
Addressing error when identifying non H-Abstraction reactions
#28
nateharms
closed
5 years ago
9
Trouble identifying `intra_H_migration` and `R_Addition_Multiple_Bond` reactions
#27
nateharms
closed
5 years ago
1
would be nice to avoid needing $AUTOTST environment variable
#26
rwest
opened
5 years ago
1
All changes from David's Halogens branch?
#25
rwest
closed
5 years ago
8
Formatting of Coverage and Unittests
#24
nateharms
closed
5 years ago
3
Addition of coverage and nose tests
#23
nateharms
closed
5 years ago
3
More unittests
#22
skrsna
closed
5 years ago
3
Refactored code and initalized travis
#21
nateharms
closed
5 years ago
0
Reworked file organization so it all makes more sense
#20
nateharms
closed
5 years ago
0
Transition state geometries can now optimize
#19
nateharms
closed
5 years ago
0
Examples and iPython Notebooks are out of date
#18
nateharms
opened
5 years ago
0
Add Unit Tests
#17
nateharms
closed
5 years ago
1
Addition of Hindered Rotor Calculations to AutoTST
#16
nateharms
opened
5 years ago
0
Add additional calculators to AutoTST
#15
nateharms
opened
5 years ago
0
Arkane Job Is Broken
#14
nateharms
closed
5 years ago
1
1-D Array Error
#13
nateharms
closed
5 years ago
1
Working TS / Molecule optimizations w conformational analysis
#12
nateharms
closed
5 years ago
0
Added mpmath as a conda dependency
#11
nateharms
closed
6 years ago
0
Upgrade to RMG 2.2.1
#10
amarkpayne
closed
6 years ago
2
Corrected typo in symmetry number calculation in cantherm calculator
#9
nateharms
closed
6 years ago
0
Upgrade RMG binary to version 2.2.0
#8
amarkpayne
closed
6 years ago
0
Fixed missing examples
#7
nateharms
closed
6 years ago
0
Out of box
#6
amarkpayne
closed
6 years ago
0
Vibrational analysis
#5
nateharms
closed
6 years ago
0
Many import changes, and save databases in memory.
#4
rwest
closed
6 years ago
2
Major overhaul
#3
nateharms
closed
6 years ago
0
Add Atomic Simulation Environment (ase) as a conda dependency
#2
amarkpayne
closed
6 years ago
0
Add gitignore file
#1
amarkpayne
closed
6 years ago
0
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