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Do not use "bad" box info from PDB files #1068

Merged
merged 5 commits into from
Mar 7, 2024
Merged

Do not use "bad" box info from PDB files #1068

merged 5 commits into from
Mar 7, 2024

Commits on Mar 6, 2024

  1. When PDB CRYST1 record indicates all box lengths are 1 angstrom, assume 

    this is bad box info and disable the box to prevent imaging artifacts.
    @drroe
    drroe committed Mar 6, 2024
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  2. Minor version bump. Cpptraj will no longer use or print "bad" PDB CRYST1 

    info, i.e. CRYST1 records where unit cell lengths are all 1 angstrom.
    @drroe
    drroe committed Mar 6, 2024
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  3. Try specifying CONDA directly to avoid segfault

    @drroe
    drroe committed Mar 6, 2024
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Commits on Mar 7, 2024

  1. Changes from @hainm to get python/conda working again, see 

    Amber-MD#1069
    Daniel R. Roe committed Mar 7, 2024
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  2. Comment out the Jenkins PGI build. Those compilers are on their way out.

    Daniel R. Roe committed Mar 7, 2024
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