Add ability to change names in 'atommap' command #1060
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Ugh. I can't figure out why python is failing and can't reproduce it on my local machine. On the CI runner it fails with setup-python v4 and v5, and python versions 3.8 or 3.10. @hainm this PR is crucial for a collaboration I'm doing, so I'm going to merge it. I'm 99% certain nothing in this PR is actually breaking pytraj and that the failure is in the CI framework. I would appreciate if you could double check this for me if you have the time - I don't want to actually break pytraj! |
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Jenkins PGI node is offline and hanging, so I'm going to merge this. |
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Noted. Thanks Dan.
Hai
…On Wed, Dec 13, 2023 at 10:56 AM Daniel R. Roe ***@***.***> wrote:
Ugh. I can't figure out why python is failing and can't reproduce it on my
local machine.
Run source cpptraj.sh && cd pytraj/tests && pytest -vs --ignore=test_parallel_pmap
============================= test session starts ==============================
platform linux -- Python 3.10.[13](https://github.com/Amber-MD/cpptraj/actions/runs/7197363527/job/19604319302?pr=1060#step:9:14), pytest-7.4.3, pluggy-1.3.0 -- /usr/share/miniconda/bin/python3.10
cachedir: .pytest_cache
rootdir: /home/runner/work/cpptraj/cpptraj/pytraj
double free or corruption (!prev)
Fatal Python error: Aborted
@hainm <https://github.com/hainm> this PR is crucial for a collaboration
I'm doing, so I'm going to merge it. I'm 99% certain nothing in this PR is
actually breaking pytraj and that the failure is in the CI framework. I
would appreciate if you could double check this for me if you have the time
- I don't want to actually break pytraj!
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Version 6.22.2. Adds the
changenameskeyword to theatommapcommand, allowing target names to be changed to match the reference. Adds a test and updates manual.