-
Notifications
You must be signed in to change notification settings - Fork 70
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.
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
Remove PySCF from the plugin setup.py #103
Conversation
@@ -27,8 +27,7 @@ | |||
"numpy", | |||
"networkx>=2.2;python_version>'3.5'", | |||
# Networkx 2.4 is the final version with python 3.5 support. | |||
"networkx>=2.2,<2.4;python_version=='3.5'", | |||
"pyscf<=1.7.2" |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
not necessary? how come it was in there?
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
PySCF has been a buggy for a while; they have released a couple of versions with broken binaries.
PennyLane and Qiskit require mutually exclusive versions of PySCF, and this causes the PennyLane-qiskit plugin to fail at pip installation if Qiskit is already installed (PL-qchem required <=1.7.2, and Qiskit required >1.7.3). We have two options:
-
Including this here forces pip to downgrade pyscf if previously installed by qiskit, allowing qiskit + pl-qiskit + pl-qchem to all be installed together. The downside is that pyscf setup.py file has a bug on windows
-
Removing this will no longer allow qiskit + pl-qiskit + pl-qchem to all be installed together. However, it will allow pennylane-qiskit to be installed on windows.
In retrospect, this is mostly pip
's fault at not being able to properly resolve dependencies, and there isn't a good solution.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Would pyscf
had to be removed from requirements.txt
too?
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Oops! I missed that
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Made a quick patch #104 :)
Codecov Report
@@ Coverage Diff @@
## master #103 +/- ##
=======================================
Coverage 99.23% 99.23%
=======================================
Files 7 7
Lines 263 263
=======================================
Hits 261 261
Misses 2 2
Continue to review full report at Codecov.
|
Okay, this is a lot more subtle than I first thought.
Upgrading the PySCF version causes a huge number of dependency conflicts. |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
💯 Nice! Perhaps the upcoming change to pip
in October could help us out in some way here.
No description provided.