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Mishima-syk
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psikit
psi4+RDKit
BSD 3-Clause "New" or "Revised" License
95
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Geomtry optimization w/ all rotatable bonds fixed [feature request]
#50
UnixJunkie
opened
3 months ago
0
Wrong RESP GRID?
#49
mireklzicar
opened
5 months ago
0
Iodine issue
#48
thegodone
opened
11 months ago
0
'psi4.core' has no attribute 'opt_clean'
#47
Rdk0
opened
11 months ago
0
Fatal Error: PsiOutStream: Failed to open file /dev/null.
#46
Rdk0
opened
12 months ago
0
Conda installation of psi4 fails to solve the environment
#45
guille797
closed
1 year ago
0
The HOMO LUMO calculation equation need to confirm
#44
wangyingxie
opened
1 year ago
1
dipolemoment calculation failed for the deprecation of the get_variable() function
#43
wangyingxie
closed
1 year ago
2
dihedral/torsion scan
#42
btatsis
opened
2 years ago
2
Does not support python3.7+
#41
Zymergen-jvandezande
opened
3 years ago
4
two stage RESP fit
#40
kexul
closed
4 years ago
2
Two stage RESP fit
#39
kexul
opened
4 years ago
3
Showing version
#38
kzfm
opened
4 years ago
0
Is "print('Done!')" nesessary?
#37
kzfm
closed
4 years ago
0
SAPT makes extra directories and files
#36
kzfm
opened
4 years ago
1
default basis sets is too heavy
#35
kzfm
opened
4 years ago
2
Sapt test failed
#34
kzfm
closed
4 years ago
1
Separate SAPT class
#33
iwatobipen
closed
4 years ago
2
Split Psikit/Sapt class into two files
#32
kzfm
closed
4 years ago
0
Charge and multiplicity
#31
HenriqueCSJ
opened
5 years ago
4
#28 import current directory module for test
#30
iwatobipen
closed
5 years ago
0
added test data
#29
iwatobipen
closed
5 years ago
0
ImportError: cannot import name 'Sapt' from 'psikit'
#28
kzfm
closed
5 years ago
3
add notebook
#27
iwatobipen
closed
5 years ago
0
change helperfunction
#26
iwatobipen
closed
5 years ago
0
SAPT and FSAPT implementation
#25
iwatobipen
closed
5 years ago
1
pk = Psikit() error?
#24
HadXu
closed
5 years ago
2
ResourceWarning: unclosed file
#23
kzfm
closed
4 years ago
2
Psi4 deprecated warning
#22
kzfm
closed
5 years ago
0
Optimize Memory Usage
#21
MelvinYYY
closed
5 years ago
3
Adding a function to use the mol generate by the RDKit?
#20
MelvinYYY
closed
5 years ago
3
No module named 'debtcollerctor'
#19
MelvinYYY
closed
5 years ago
2
Code description is not appropriate
#18
kzfm
closed
5 years ago
0
Add test
#17
kzfm
closed
5 years ago
1
MO rendering
#16
iwatobipen
closed
5 years ago
1
Need to update install procedure in README.md
#15
iwatobipen
opened
5 years ago
0
Wrong links
#14
kzfm
closed
5 years ago
1
cube file doesn't work
#13
kzfm
closed
5 years ago
1
resp_charge is not a method
#12
kzfm
closed
5 years ago
1
Comparing charge calculation methods
#11
kzfm
closed
5 years ago
1
PSIO_ERROR: 6
#10
iwatobipen
closed
5 years ago
0
Create LICENSE
#9
kzfm
closed
5 years ago
0
There is no description about license
#8
iwatobipen
closed
5 years ago
3
Why enumerate function is called in mol2xyz?
#7
kzfm
closed
5 years ago
2
mol2xyz doesn't work
#6
kzfm
closed
5 years ago
3
convert method is wrong
#5
kzfm
closed
5 years ago
1
Why psikit say "Psi4 already initialized."?
#4
kzfm
closed
5 years ago
1
Capability of calculating IP and EA
#3
kzfm
opened
5 years ago
1
Resp
#2
iwatobipen
closed
5 years ago
0
Added Resp Charge Calculation
#1
iwatobipen
closed
5 years ago
0
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