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pren
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poltype
POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Single atom input throws an error
#46
mquevill
closed
4 years ago
0
Use packaging.version to check Tinker version
#45
mquevill
closed
4 years ago
0
Fragmenter
#44
hesam-a
closed
4 years ago
8
Fix formatting of README_MULTIPOLE.md
#43
mquevill
closed
4 years ago
0
Find Tinker executables more flexibly
#42
mquevill
closed
4 years ago
1
Check self.forcefield variable
#41
mquevill
closed
4 years ago
0
Improve GrabBoolValue
#40
mquevill
closed
4 years ago
1
Nitrogen is not being added to an adjacent aromatic ring.
#39
anessler
closed
4 years ago
3
poltype not able to deal with Z-only multipole frame
#38
leucinw
closed
4 years ago
2
How to enter the parameters into prm file?
#37
hesam-a
closed
4 years ago
4
Open Babel Error in ReadFile
#36
hesam-a
closed
4 years ago
1
turn on use_gauoptonly if molecule net charge not zero
#35
misterbrandonwalker
closed
4 years ago
0
Add pcm option for opt,toropt and sp, turn GK on if specified
#34
misterbrandonwalker
closed
4 years ago
1
Some SP energy files not generated in torsion fitting
#33
leucinw
closed
4 years ago
0
Feature request
#32
pren
closed
4 years ago
0
Create CODE_OF_CONDUCT.md
#31
pren
closed
4 years ago
0
Case with 3 elements in multipole from .keyb
#30
mquevill
closed
4 years ago
13
Issue with N+ atom during torsion fitting/fragmentation
#29
leucinw
closed
4 years ago
2
multipole frame definition not general in poltype
#28
leucinw
closed
4 years ago
6
Set scratchdir to PSI_SCRATCH if not using Gaussian
#27
mquevill
closed
4 years ago
1
Improve Psi4 input file generation
#26
mquevill
closed
4 years ago
0
Allow for no-extension Tinker executables
#25
mquevill
closed
4 years ago
0
Remove errant NULL characters
#24
mquevill
closed
4 years ago
0
Part of GenerateParameters() does not return anything
#23
mquevill
closed
4 years ago
0
Find Gaussian executable properly
#22
mquevill
closed
4 years ago
0
If GDMA is not found, re-running throws errors
#21
mquevill
closed
4 years ago
1
pyflakes: dictionary key 'XXX' repeated with different values
#20
e-kwsm
closed
4 years ago
1
Flake8 Error: F821 undefined name 'XXX'
#19
e-kwsm
closed
4 years ago
0
Tidy (Flake8)
#18
e-kwsm
closed
4 years ago
0
Add tree links to version history numbers
#17
mquevill
closed
4 years ago
0
Minor error printing
#16
mquevill
closed
4 years ago
0
Recent errors
#15
mquevill
closed
4 years ago
8
test issue for email
#14
misterbrandonwalker
closed
4 years ago
0
Valence and charge issues
#13
mquevill
closed
4 years ago
4
Create and use printfile()
#12
mquevill
closed
4 years ago
1
Apply SanitizeQMMethod after reading poltype.ini
#11
mquevill
closed
4 years ago
3
Reformat and correct README_VERSIONHISTORY
#10
mquevill
closed
4 years ago
0
Add conda environment file
#9
mquevill
closed
4 years ago
0
OpenBabel 3.0 compatibility
#8
mquevill
closed
4 years ago
5
Testing fails with no method specified
#7
mquevill
closed
4 years ago
1
Fix deprecated import statements of openbabel
#6
e-kwsm
closed
4 years ago
2
Fix a bug of not reading optmethod
#5
zjing7
closed
4 years ago
0
new radius values for DMA input
#4
leucinw
closed
5 years ago
0
bigger atom types/classes now supported
#3
leucinw
closed
5 years ago
0
Poltype2.1 now fully supports Tinker-8.7
#2
leucinw
closed
5 years ago
0
Poltype2.1 bug fixes
#1
leucinw
closed
5 years ago
0
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