abacus: fix bug in collecting force #669
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WalkthroughWalkthroughThe updates improve the Changes
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| @@ -190,7 +190,7 @@ def collect_force(outlines): | |||
| def get_force(outlines, natoms): | |||
| force = collect_force(outlines) | |||
| if len(force) == 0: | |||
| return [[]] | |||
| return None | |||
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Codebase Verification
The change in get_force to return None instead of an empty list is not handled correctly in the codebase. Specifically, in dpdata/abacus/scf.py, the return value of get_force is used without checking for None, which could lead to errors.
- dpdata/abacus/scf.py: The
get_forcefunction's return value is used directly without checking forNone.
Please update the code to handle the None return value appropriately.
Analysis chain
Verify the impact of returning None instead of an empty list on other parts of the code.
Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Verify that all usages of `get_force` handle the new `None` return value correctly.
# Test: Search for the function usage. Expect: Proper handling of `None`.
rg --type python $'get_force'
Length of output: 59
Script:
#!/bin/bash
# Description: Verify that all usages of `get_force` handle the new `None` return value correctly.
# Test: Search for the function usage. Expect: Proper handling of `None`.
rg 'get_force'
Length of output: 291
Script:
#!/bin/bash
# Description: Extract lines around the usage of `get_force` to verify handling of `None` return value.
# Extract lines around the usage in dpdata/abacus/scf.py
rg -A 5 -B 5 'get_force' dpdata/abacus/scf.py
# Extract lines around the usage in dpdata/qe/scf.py
rg -A 5 -B 5 'get_force' dpdata/qe/scf.py
# Extract lines around the usage in dpdata/plugins/ase.py
rg -A 5 -B 5 'get_force' dpdata/plugins/ase.py
Length of output: 1938
CodSpeed Performance ReportMerging #669 will not alter performanceComparing Summary
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #669 +/- ##
==========================================
+ Coverage 84.31% 84.42% +0.10%
==========================================
Files 81 81
Lines 7142 7144 +2
==========================================
+ Hits 6022 6031 +9
+ Misses 1120 1113 -7 ☔ View full report in Codecov by Sentry. |
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I am wondering if it works, considering |
In current dpdata, it does work. It seems that the Is there a specification for how to store force in a system without force? |
for more information, see https://pre-commit.ci
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Summary by CodeRabbit
Bug Fixes
Noneinstead of an empty list when no forces are present.Tests