We are team QM5 and we are
- cici
- Sahil Gulania
- Charitha
- Kee (Team Leader)
This is a project that consists of many sub-projects. All our project are wrapped into a Python module called project
.
- SCF
- DIIS
- JK
- SOSCF: In progress
- MP2
- C++ integration: Using
CMakeLists.txt
andcmake
to makec++
modules callable in Python. - OpenMP inegration: Using OpenMP in
c++
module that can be called in Python! (SUPER AWESOME)
Check MolSSI for useful links.
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:
- This direction works only for first time when
fork
.
- To check:
git remote -v
- First time:
git remote add upstream [HTTP URL]
, thengit fetch upstream
- Then
git reset --hard upstream/origin
: This deletes your local and duplicate upstream to your local.
pull request
in web end.
- First time:
git clone [HTTP URL]
- After: use
git pull origin/master
- Only person that has permission can push local to upstream. In addition, this operation is not safe. So consider this way forbidden.
git add yourfile
git commit -m 'comment'
git push origin/master