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Leticia-maria
/
QuantumFoca.jl
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
https://leticia-maria.github.io/QuantumFoca.jl/dev/
MIT License
45
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Archive repo
#45
Leticia-maria
closed
1 year ago
0
Can I use it to replace commercial Gaussian software?
#44
liuyxpp
opened
1 year ago
0
Use Fermi.jl to calculate the SCF
#43
Leticia-maria
opened
1 year ago
0
Read
#42
Leticia-maria
opened
1 year ago
0
Spawning calculations with GPUs
#41
Leticia-maria
opened
1 year ago
0
Testing set
#40
Leticia-maria
opened
1 year ago
0
Adding usage of `pyjulia` in documentation
#39
Raunak12775
opened
2 years ago
1
TagBot trigger issue
#38
JuliaTagBot
closed
2 years ago
1
Registration
#37
Leticia-maria
opened
2 years ago
1
Register
#36
Leticia-maria
closed
2 years ago
3
Docstring of ChemicalEntity is not being showed
#35
Leticia-maria
opened
2 years ago
0
tests failing
#34
Leticia-maria
opened
2 years ago
0
CompatHelper: add new compat entry for SpecialFunctions at version 2, (keep existing compat)
#33
github-actions[bot]
closed
2 years ago
0
Missing some docstrings
#32
Leticia-maria
opened
2 years ago
0
Implement HF 3c
#31
Leticia-maria
opened
2 years ago
0
Gpu support, maybe
#30
Leticia-maria
opened
2 years ago
0
DiffOpt
#29
Leticia-maria
opened
2 years ago
0
Use plutoTests
#28
Leticia-maria
opened
2 years ago
0
CompatHelper: add new compat entry for SpecialFunctions at version 2, (keep existing compat)
#27
github-actions[bot]
closed
2 years ago
0
The basis is not formed when the atomic number is different of the index
#26
Leticia-maria
closed
2 years ago
0
Update README.md
#25
Leticia-maria
opened
2 years ago
3
Constructors as a way to make it faster
#24
Leticia-maria
opened
2 years ago
0
Add tests
#23
Leticia-maria
opened
2 years ago
1
Implement ```gamma```
#22
Leticia-maria
closed
2 years ago
3
The value returned by the Kxyz function is the initial value
#21
Leticia-maria
opened
2 years ago
0
VarError: ck not defined
#20
Leticia-maria
closed
2 years ago
1
Parse basis sets in a dedicate package
#19
Leticia-maria
opened
2 years ago
1
Newer and Brighter name
#18
Leticia-maria
closed
2 years ago
0
Newer and brighter logo
#17
Leticia-maria
closed
2 years ago
0
GH Actions
#16
Leticia-maria
opened
2 years ago
0
Add .gitignore
#15
Leticia-maria
closed
2 years ago
2
Create notebook
#14
Leticia-maria
opened
2 years ago
1
Dynamic typing
#12
Leticia-maria
closed
2 years ago
0
Error in IJsq function
#11
Leticia-maria
closed
2 years ago
1
Change append to push
#10
Leticia-maria
closed
2 years ago
1
nestedArray
#9
Leticia-maria
closed
2 years ago
0
Implement basis STO-6G
#2
Leticia-maria
opened
2 years ago
0
Format code
#1
Leticia-maria
closed
2 years ago
0
Use double quotes instead of single quotes
#3
Leticia-maria
closed
2 years ago
0
Types of inputs
#6
Leticia-maria
opened
2 years ago
0
Beautiful equations in markdown
#4
Leticia-maria
closed
2 years ago
2
Benchmarking of used types
#5
Leticia-maria
opened
2 years ago
0
Change the name of the variables to the same term of the equations
#7
Leticia-maria
opened
2 years ago
0
Comparing performance
#8
Leticia-maria
opened
2 years ago
1