Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

getAllCycles is called far too often #7

Closed
rwest opened this issue Oct 29, 2009 · 1 comment
Closed

getAllCycles is called far too often #7

rwest opened this issue Oct 29, 2009 · 1 comment
Labels
Status: Stale This issue is out-of-date and may no longer be applicable Topic: Performance

Comments

@rwest
Copy link
Member

rwest commented Oct 29, 2009

To find a species symmetry number we have to find out if each bond is in a cycle.
This is currently done, for each bond, by finding all the cycles from the atom at one end of the bond.

Perhaps this information can be cached.
@pierrelb pierrelb added the Status: Stale This issue is out-of-date and may no longer be applicable label Aug 28, 2015
@JacksonBurns
Copy link
Contributor

This function no longer exists. Closing as remarkably stale (people born the day this issue was opened are now in high school).

@JacksonBurns JacksonBurns closed this as not planned Won't fix, can't repro, duplicate, stale May 12, 2023
rwest added a commit that referenced this issue Jun 6, 2023
@rwest
Fix typo in environment.yml
a9b7a3d 
This is a combination of 12 commits, as we tried everything under the sun to debug the CI.
But they all cancelled out when merged (apart from fixing a typo in a comment)

- This is the 1st commit message:
CI: trying to force ubuntu-20.04 instead of ubuntu-latest (temporary)
While we figure out what's happening, let's try an older ubuntu.
- This is commit message #2:
fixup! CI: trying to force ubuntu-20.04 instead of ubuntu-latest (temporary)
- This is the commit message #3:
Switch back to ubuntu-latest
But leave a 20.04 in the matrix build
- This is the commit message #4:
Trying libstdcxx-ng < 13 in Conda environment.
Trying to debug. If this works it should be put in docker file too.
Or, better, the real cause found and fixed.
- This is the commit message #5:
fix typo in env, undo ubuntu os changes, set gcc version in CI to 6
this system object of this version is being provided by gcc, and the
runners no longer come prepackaged with it since its old (?)
- This is the commit message #6:
it wasn't the gcc version
- This is the commit message #7:
it was the julia version, 1.9.0 is brokey
as reported at conda-forge/julia-feedstock#253
the latest release of julia (1.9.0) is brokey, don't use it (put !=1.9.0 in the environment file)
- This is the commit message #8:
make mac and ubuntu use the same cxx library
- This is the commit message #9:
but what if it was rdkit all along?
- This is the commit message #10:
Revert "but what if it was rdkit all along?" because it wasn't
- This is the commit message #11:
Revert "make mac and ubuntu use the same cxx library" cos it didn't work
- This is the commit message #12:
Revert "it was the julia version, 1.9.0 is brokey" but it wasn't
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
Status: Stale This issue is out-of-date and may no longer be applicable Topic: Performance
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
3 participants
@rwest @pierrelb @JacksonBurns