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patonlab
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GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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merge updates to master in gv4
#80
bobbypaton
closed
5 days ago
0
GV4
#79
bobbypaton
closed
5 days ago
0
Update io.py
#78
bobbypaton
closed
6 days ago
0
glowfreq implementation
#77
Tarcyrian
opened
1 month ago
0
Delrotparts addsymm
#76
Margoju
closed
1 month ago
0
Goodvibes failed for simple "scrf" input in G16.
#75
dsvatunek
opened
3 months ago
1
Stereoselectivity calculations
#74
SimoneGallarati
opened
4 months ago
0
Gaussian MAC ARM not recognised
#73
adpnm
opened
4 months ago
0
Could not parse Gaussian output file for constrained geometry optimisation correctly
#72
xinglong-zhang
opened
5 months ago
1
include a basic parser for Orca thermochemistry data
#71
attiliocn
opened
6 months ago
1
error reading --spc argument
#70
hboesger
opened
7 months ago
3
New Computer, New Version and unknown errors
#69
kyCon72
closed
8 months ago
0
Acceleration of GV
#68
jvalegre
closed
8 months ago
1
The --ssym option isn't working
#67
jvalegre
opened
10 months ago
0
Cv and Cp calculation
#66
jacopo-lupi
opened
1 year ago
0
mismatch in --check in v3.2
#65
turkiAlturaifi
opened
1 year ago
2
1. Addin glowfreq, 2. NWChem correct roconst
#64
jvalegre
closed
1 year ago
0
Printing the names of the most stable confs when using --pes
#63
jvalegre
closed
8 months ago
0
GoodVibes-calculated T.S (entropy) of an ONIOM system is inconsistent with the data in Gaussian log file
#62
ZhuofanShen
closed
5 months ago
0
Error in 3 outputs
#61
gonzaurv
opened
1 year ago
1
v3.2
#60
luchini18
closed
1 year ago
0
Enabling parsing orca opt+freq output files
#59
victorolet
opened
1 year ago
2
Merging cclib with Jupyter Notebook version
#58
jvalegre
closed
2 years ago
0
Energy Graphs
#57
hklem
closed
2 years ago
1
Gv2021
#56
bobbypaton
closed
2 years ago
0
Code does not parse thermochemistry data for centrosymmetric linear molecule
#55
xinglong-zhang
closed
2 years ago
2
Remove the higher-energy duplicate with --dup
#54
aikonens
closed
2 years ago
1
Orca parsing error
#53
andre-cloud
closed
2 years ago
0
Problem with --graph
#52
andre-cloud
closed
2 years ago
7
SPC energy with double hybrid functional
#51
npe1011
closed
2 years ago
2
Symmetry correction of homonuclear diatomic molecules
#50
RaphaelRobidas
closed
2 years ago
1
Include G4 calculations
#49
jvalegre
closed
2 years ago
0
Feature Request: CSV Export
#48
ssiddhantsharma
closed
2 years ago
1
! Dispersion Correction Failed
#47
calvanid13
closed
2 years ago
2
`.travis-install.sh` syntax error prevents correct Python versions on macOS CI
#46
berquist
closed
2 years ago
2
The initial parameters for a condensed phase
#45
vaniamr
closed
3 years ago
2
--ssymm issue with detecting point group
#44
chertianser
closed
2 years ago
2
Replace custom output file parsing with cclib
#43
berquist
closed
2 years ago
8
auto inverts freqs depending on the job type
#42
Margoju
closed
3 years ago
2
create entry_point for goodvibes during installation
#41
fdroessler
closed
3 years ago
0
Documentation & Moment of Inertia Parsing
#40
luchini18
closed
3 years ago
0
Can we merge Guilian’s changes into main branch
#39
bobbypaton
closed
3 years ago
0
How to decide Freuency (-f and --fs) while using GoodVibes (I am new in Quantam)
#38
nileshjchoudhary
closed
3 years ago
5
Error in addUMAP
#37
bbraun923
closed
3 years ago
0
Adding NWChem compatibility
#36
sibo
closed
3 years ago
3
Using GoodVibes from other Python scripts
#35
fdroessler
closed
2 years ago
4
Ssym gives different G with C1
#34
dking072
closed
4 years ago
1
Media keyword
#33
medvedev-m
closed
4 years ago
4
Problem with single-point corrections with same extension as opt files in linux
#32
Xiangyang2017
closed
4 years ago
0
Problem with single-point corrections with same extension as opt files
#31
jvalegre
closed
4 years ago
2
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