Mishima-syk psikit issues

Mishima-syk / psikit

psi4+RDKit

BSD 3-Clause "New" or "Revised" License

95 stars 19 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Geomtry optimization w/ all rotatable bonds fixed [feature request]

#50 UnixJunkie opened 1 month ago
0
Wrong RESP GRID?

#49 mireklzicar opened 3 months ago
0
Iodine issue

#48 thegodone opened 9 months ago
0
'psi4.core' has no attribute 'opt_clean'

#47 Rdk0 opened 9 months ago
0
Fatal Error: PsiOutStream: Failed to open file /dev/null.

#46 Rdk0 opened 10 months ago
0
Conda installation of psi4 fails to solve the environment

#45 guille797 closed 10 months 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 3 years ago
2
Two stage RESP fit

#39 kexul opened 3 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 4 years ago
4
#28 import current directory module for test

#30 iwatobipen closed 4 years ago
0
added test data

#29 iwatobipen closed 4 years ago
0
ImportError: cannot import name 'Sapt' from 'psikit'

#28 kzfm closed 4 years ago
3
add notebook

#27 iwatobipen closed 4 years ago
0
change helperfunction

#26 iwatobipen closed 4 years ago
0
SAPT and FSAPT implementation

#25 iwatobipen closed 4 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 4 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