rpmuller / pyquante2 Goto Github PK

This package is quite a excellent one but the functions are acronym combination which makes me confused.
For instance in the class(molecule): there are bbox,bounds.... Is there a description on these names?

It would be nice to use labels to manage issues. I propose two simple label to begin with: feature request and code design.

• Feature request: Users suggestion or explicit demand of new feature.
• Code design: Discussion and reflexion about the design of the code.

As proposed by @Konjkov in issue #1, it would be nice to be able to fetch basis sets from databases and store in a HDF5 file.

Basis Set Exchange database is a good candidate. It have have nice and modern features: they use xml Schema and allow programmatic download from their database.

A lot of QuantumChemistry methods need to handle many geometries. But, as it is designed, pyquante2.geo.molecule can only be used with one geometry.

My question is: have you plan to extend geo.molecule?

It would be interesting to have an object geo.grid. From it, I will try to launch energy calculation in parallel with mpi4py. It can easily be done without any modification of piquant, but I think that for more complex applications, it would be interesting to have geo.grid embedded in geo.molecule and not the reverse.

What do you think of that idea and which implication would it have on other components of the program?

Are there plans to make this Py3 compatible?

Thanks!

python setup.py install for v2.1 fails on the following setup. Error output attached.

Linux Leno 5.0.0-27-generic #28-Ubuntu SMP Tue Aug 20 19:53:07 UTC 2019 x86_64 x86_64 x86_64 GNU/Linux
gcc (Ubuntu 8.3.0-6ubuntu1) 8.3.0
Python 3.7.3
NAME="Ubuntu"
VERSION="19.04 (Disco Dingo)"
ID=ubuntu
ID_LIKE=debian
PRETTY_NAME="Ubuntu 19.04"
VERSION_ID="19.04"
HOME_URL="https://www.ubuntu.com/"
SUPPORT_URL="https://help.ubuntu.com/"
BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/"
PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy"
VERSION_CODENAME=disco
UBUNTU_CODENAME=disco

pyquante2.install.txt

Hello Rick

I am writing a package for quantum chemical calculations using the Monte Carlo method with python3 and numba

While I work in the local repository, I noticed that using the numba allows you to write easy-to-read and at the same time fast code. Unfortunately, Monte Carlo calculations are not self-sufficient and require input data on orbitals calculated in the classical quantum-mechanical program. I wrote a converter for this MOLDEN2QMC, however, it is very inconvenient that there is no single standard for storing molecular orbitals, especially in the case of MCSCF methods and orbital-optimised one.

I wanted to ask if there are any plans for the further development of the pyquante package and wat kind of performance tools you plan to use (I saw an example code on JULIA), but this does not make it possible to reuse all available python code.

Is the numba your choice and how long does it take to rewrite the RHF/UHF pyquante code with numba to check that they are as fast as the C++/FORTRAN code?

PS: It would also be interesting to study the systems expanded in the basis of the Slater orbitals not only in Gaussian with CASSCF method, I can say that there is no program that does such calculations including ADF

PPS: Despite the fact that I write code in my free time, the Python3 allows me to write fast enough to be productive.

Best, Vladimir