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Move to docker #126

Merged
merged 26 commits into from
Feb 8, 2024
Merged

Move to docker #126

merged 26 commits into from
Feb 8, 2024

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f-kretschmer
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f-kretschmer and others added 26 commits February 7, 2024 16:45
@f-kretschmer
remove aliphatic chain descriptors because it crashes on linux
9eea06d
@f-kretschmer
Added dockerfile; modified packages and manual workflow
6b24b47
@f-kretschmer
clean up dockerfile; workflow for testing docker container inside GH
ec92bec
@f-kretschmer
minor
9ff8375
@f-kretschmer
minor
4a59c28
@f-kretschmer
fix syntax
5efdc54
@f-kretschmer
fix preprocess_manual test workflow
6a16c3b
@f-kretschmer
complete manual preprocessing workflow
ae38e98
@f-kretschmer
make sure everything is run inside docker container
5f5dc39
@f-kretschmer
renv docker debug
301799d
@f-kretschmer
docker workflow; fix for WORKDIR
383c5c3
@f-kretschmer
only build/push docker container when necessary
5bc193d
@f-kretschmer
update container ID
a7476d7
@f-kretschmer
RENV library for docker container
3b14191
@actions-user
Preprocessing test
3d176fe
@f-kretschmer
fix git push with container
14232b8
@actions-user
Preprocessing 0003 0006
21fb16a 
Tasks:
  - standardize compounds: true
  - compute classyfire classes: true
  - compute descriptors: true
  - compute fingerprints: true
  - standardize metadata: true
@f-kretschmer
adapted normal preprocessing workflow to work with docker
5770593
@f-kretschmer
Added new dataset 0170
084b8d9
@actions-user
Preprocessing 0170
fee96cf
@f-kretschmer
Merge pull request #125 from f-kretschmer/new_data_bla
cc23923 
Added new dataset 0170
@f-kretschmer
clean up workflows
eeaea85
@f-kretschmer
Revert all additions/preprocessing of data
794afff
@f-kretschmer
Revert "Preprocessing 0003 0006"
30e554a 
This reverts commit 21fb16a.
@f-kretschmer
Ignore removed files in preprocessing
0e919b7
@f-kretschmer
Revert "Preprocessing test"
7483537 
This reverts commit 3d176fe.
@f-kretschmer f-kretschmer merged commit d34e03e into master Feb 8, 2024
1 check failed
@f-kretschmer f-kretschmer deleted the docker branch March 12, 2024 12:39
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2 participants
@f-kretschmer @actions-user