molssi-education / qm_2017_sss_team5

Upstream repo for QM5

QM_2017_SSS_Team5

We are team QM5 and we are

• cici
• Sahil Gulania
• Charitha
• Kee (Team Leader)

Objective

This is a project that consists of many sub-projects. All our project are wrapped into a Python module called project.

Project status

• SCF
• DIIS
• JK
• SOSCF: In progress
• MP2
• C++ integration: Using CMakeLists.txt and cmake to make c++ modules callable in Python.
• OpenMP inegration: Using OpenMP in c++ module that can be called in Python! (SUPER AWESOME)

Useful codes/notes

Links

Check MolSSI for useful links.

Github workflow

See notes for details. Here are some comments.

• In first establishment, there is a work flow as: upstream -(fork)-> origin -(git clone)-> local machine.

• After that, in order to keep everything in sync:

upstream -/-> origin

• This direction works only for first time when fork.

upstream --> local

• To check: git remote -v
• First time: git remote add upstream [HTTP URL], then git fetch upstream
• Then git reset --hard upstream/origin: This deletes your local and duplicate upstream to your local.

origin --> upstream

• pull request in web end.

origin --> local

• First time: git clone [HTTP URL]
• After: use git pull origin/master

local -/-> upstream

• Only person that has permission can push local to upstream. In addition, this operation is not safe. So consider this way forbidden.

local --> origin:

git add yourfile git commit -m 'comment' git push origin/master

qm_2017_sss_team5's Issues

Badges

Hey guys,
I noticed that it looks like your badges are going to a fork:

[![Build Status](https://travis-ci.org/Kee-Wang/QM_2017_SSS_Team5.svg?branch=master)](https://travis-ci.org/Kee-Wang/QM_2017_SSS_Team5)
[![codecov](https://codecov.io/gh/Kee-Wang/QM_2017_SSS_Team5/branch/master/graph/badge.svg)](https://codecov.io/gh/Kee-Wang/QM_2017_SSS_Team5)

You should probably make sure that these point to the MolSSI-SSS repository not Kee-Wang.

Einsum

Several pieces of the code are written out as raw loops. Consider using the NumPy einsum function for much greater speed.

Links

Instead of writing a Links.md why not link and add to the preexisting source here.