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Attempt reproducible build #5

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4 tasks done
joshkamm opened this issue Aug 21, 2024 · 0 comments · Fixed by #7
Closed
4 tasks done

Attempt reproducible build #5

joshkamm opened this issue Aug 21, 2024 · 0 comments · Fixed by #7
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joshkamm commented Aug 21, 2024 •
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  • Edit wiki
  • Add installation instructions to README
  • Turn off in the headers the reliance on Qchem and xTB - this already appears absent from the current version on github
  • Mention in the manual that input structures should be optimized at the level of theory that you'll use GSM on -> this is already sort of covered
@joshkamm joshkamm self-assigned this Aug 21, 2024
joshkamm added a commit that referenced this issue Aug 23, 2024
@joshkamm
#5 got conda build preliminarily working
7916f61 
currently have to unload slurm module which seems weird

also updated gitignore
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 test out github CI action
5f023c2
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 CI: create scratch folder
039d938
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 test for expected failure without input files
4f41aba
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 cleaning up pixi start task
5408682
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 more pixi start task cleanup
c91c719
joshkamm added a commit that referenced this issue Aug 26, 2024
@joshkamm
#5 more pixi start task cleanup
ac82898
joshkamm added a commit that referenced this issue Aug 29, 2024
@joshkamm
#5 add installation instructions to readme
1f31dd8
joshkamm added a commit that referenced this issue Aug 29, 2024
@joshkamm
#5 tweaking build task environment
447d689
joshkamm added a commit that referenced this issue Aug 29, 2024
@joshkamm
#5 add more detail to readme
8858822 
also removed commented out lines in pixi.toml
joshkamm added a commit that referenced this issue Aug 30, 2024
@joshkamm
#5 have pixi test zstruct.exe from the tutorial folder
817a2d9 
also update readme and gitignore
joshkamm added a commit that referenced this issue Aug 30, 2024
@joshkamm
#5 copy pull request template from pycosa
9f97443
@joshkamm joshkamm mentioned this issue Aug 30, 2024
Merged
5 tasks
joshkamm added a commit that referenced this issue Aug 30, 2024
@joshkamm
#5 cleaning up pixi.toml
e30d6c6
joshkamm added a commit that referenced this issue Aug 31, 2024
@joshkamm
#5 clean up Makefile, pixi.toml, and README
975b297
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Joshkamm/issue5 ZimmermanGroup/ZStruct
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