Leticia-maria/QuantumFoca.jl

Issues

• Can I use it to replace commercial Gaussian software?

  #44 opened 10 months ago by liuyxpp
  0

• Use Fermi.jl to calculate the SCF

  #43 opened 10 months ago by Leticia-maria
  0

• Read

  #42 opened a year ago by Leticia-maria
  0

• Spawning calculations with GPUs

  #41 opened a year ago by Leticia-maria
  0

• Testing set

  #40 opened a year ago by Leticia-maria
  0

• Adding usage of `pyjulia` in documentation

  #39 opened 2 years ago by Raunak12775
  1

• TagBot trigger issue

  #38 opened 2 years ago by JuliaTagBot
  1

• Registration

  #37 opened 2 years ago by Leticia-maria
  1

• Register

  #36 opened 2 years ago by Leticia-maria
  3

• Docstring of ChemicalEntity is not being showed

  #35 opened 2 years ago by Leticia-maria
  0

• tests failing

  #34 opened 2 years ago by Leticia-maria
  0

• Add tests

  #23 opened 2 years ago by Leticia-maria
  1

• Missing some docstrings

  #32 opened 2 years ago by Leticia-maria
  0

• Implement HF 3c

  #31 opened 2 years ago by Leticia-maria
  0

• Gpu support, maybe

  #30 opened 2 years ago by Leticia-maria
  0

• DiffOpt

  #29 opened 2 years ago by Leticia-maria
  0

• Use plutoTests

  #28 opened 2 years ago by Leticia-maria
  0

• Update README.md

  #25 opened 2 years ago by Leticia-maria
  3

• The basis is not formed when the atomic number is different of the index

  #26 opened 2 years ago by Leticia-maria
  0

• Constructors as a way to make it faster

  #24 opened 2 years ago by Leticia-maria
  0

• Newer and Brighter name

  #18 opened 2 years ago by Leticia-maria
  0

• Implement ```gamma```

  #22 opened 2 years ago by Leticia-maria
  3

• Dynamic typing

  #12 opened 2 years ago by Leticia-maria
  0

• Format code

  #1 opened 2 years ago by Leticia-maria
  0

• Beautiful equations in markdown

  #4 opened 2 years ago by Leticia-maria
  2

• Use double quotes instead of single quotes

  #3 opened 2 years ago by Leticia-maria
  0

• Change append to push

  #10 opened 2 years ago by Leticia-maria
  1

• nestedArray

  #9 opened 2 years ago by Leticia-maria
  0

• Newer and brighter logo

  #17 opened 2 years ago by Leticia-maria
  0

• The value returned by the Kxyz function is the initial value

  #21 opened 2 years ago by Leticia-maria
  0

• VarError: ck not defined

  #20 opened 2 years ago by Leticia-maria
  1

• Parse basis sets in a dedicate package

  #19 opened 2 years ago by Leticia-maria
  1

• GH Actions

  #16 opened 2 years ago by Leticia-maria
  0

• Add .gitignore

  #15 opened 2 years ago by Leticia-maria
  2

• Create notebook

  #14 opened 2 years ago by Leticia-maria
  1

• Error in IJsq function

  #11 opened 2 years ago by Leticia-maria
  1

• Comparing performance

  #8 opened 2 years ago by Leticia-maria
  1

• Change the name of the variables to the same term of the equations

  #7 opened 2 years ago by Leticia-maria
  0

• Types of inputs

  #6 opened 2 years ago by Leticia-maria
  0

• Benchmarking of used types

  #5 opened 2 years ago by Leticia-maria
  0

• Implement basis STO-6G

  #2 opened 2 years ago by Leticia-maria
  0