Support QE conda env in /opt/conda #784
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When building the QEApp Docker container,
the Quantum Espresso installation into a conda environment
is a step that's completely independent from the others.
By putting it into a separate Docker build stage,
it can be build in parallel (when using buildkit), as:
DOCKER_BUILDKIT=1 docker build .
| @@ -134,7 +139,7 @@ def setup_codes(): | |||
| try: | |||
| run(["python", "-c", python_code], capture_output=True, check=True) | |||
| except CalledProcessError as error: | |||
| raise RuntimeError(f"Failed to setup codes: {error}") | |||
| raise RuntimeError(f"Failed to setup codes: {error}") from None | |||
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This is just to make stack traces nicer. Here's the correspoding flake8-bugbear rule as explained by ruff
❯ ruff rule B904
# raise-without-from-inside-except (B904)
Derived from the **flake8-bugbear** linter.
## What it does
Checks for `raise` statements in exception handlers that lack a `from`
clause.
## Why is this bad?
In Python, `raise` can be used with or without an exception from which the
current exception is derived. This is known as exception chaining. When
printing the stack trace, chained exceptions are displayed in such a way
so as make it easier to trace the exception back to its root cause.
When raising an exception from within an `except` clause, always include a
`from` clause to facilitate exception chaining. If the exception is not
chained, it will be difficult to trace the exception back to its root cause.
Example
try:
...
except FileNotFoundError:
if ...:
raise RuntimeError("...")
else:
raise UserWarning("...")Use instead:
try:
...
except FileNotFoundError as exc:
if ...:
raise RuntimeError("...") from None
else:
raise UserWarning("...") from excReferences
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Just curious, how you find these good thing? Is it from your LSP?
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This is from ruff, which I have setup as LSP in neovim.
While the pre-commit in this repo uses ruff, it doesn't have any ruff-specific configuration. I think we should copy over the configuration from AWB. I think we have a good experience with that set and it will make things consistent across the two repos.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #784 +/- ##
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- Coverage 68.28% 68.21% -0.07%
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Files 45 45
Lines 4143 4147 +4
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Hits 2829 2829
- Misses 1314 1318 +4
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
| def get_qe_env(): | ||
| # QE is already pre-installed in the QE image | ||
| path = Path(f"/opt/conda/envs/quantum-espresso-{QE_VERSION}") | ||
| if path.exists(): | ||
| return path | ||
| else: | ||
| return Path.home().joinpath(".conda", "envs", f"quantum-espresso-{QE_VERSION}") |
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This can cause an edge problem that when the container is started with qeapp image and then shifted to using full-stack image. The QE not able to be accessed.
We were trying to provide full-stack, qe-app, base-with-server images in demo server. But as suggested by @giovannipizzi, we agree on only keep qe-app image. This change then wont be a problem.
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True. But hopefully that will not happen in practice, and the solution is simply to re-install the app. By the way, in this case the current solution with the symlink would not work anyway since the symlink would be broken, right?
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in this case the current solution with the symlink would not work anyway since the symlink would be broken, right?
I think it won't work.
Change
setup_codes.pyto support QE conda environment located in/opt/condaBuilt on top of #783. Separated from #781.