Commits · master · Environmental Cheminformatics / pubchemlite-build-system · GitLab

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Nov 14, 2023
- modified build.sh script · 7ba2d6b8
  Anjana Elapavalore authored 1 year ago
  
  7ba2d6b8
Jun 08, 2023
- varie/pcl-dep-2.scm: Readd inchi? · 4f4a134a
  Todor Kondić authored 1 year ago
  
  4f4a134a
Jun 02, 2023
- build/__main__: Fix setting the DOBACKUP variable. · 157f05e4
  Todor Kondić authored 1 year ago
  
  157f05e4
May 26, 2023
- varie/wrap-cmd.sh: Add a second argument (TOPDIR). · 204afe3a
  Todor Kondić authored 1 year ago
  
  204afe3a
May 25, 2023
- R/eval4pub/envconfig: Fix undefined fn_res_summ slot. · 3daae5ff
  Todor Kondić authored 1 year ago
  
  3daae5ff
- ... · 5c4a17cb
  Todor Kondić authored 1 year ago
  
  5c4a17cb
- Remove old README. · 9d28d18c
  Todor Kondić authored 1 year ago
  
  9d28d18c
- Update README.md. · 2ac514f0
  Todor Kondić authored 1 year ago
  
  2ac514f0
- R/eval4pub/envconfig: Fix a typo. · 8212d657
  Todor Kondić authored 1 year ago
  
  8212d657
- pb-lite-driver: (epilog) Catch summary files by pattern. · 9b8f0542
  Todor Kondić authored 1 year ago
  
  9b8f0542
- pb-lite-driver,library: Fix a typo. · f052705c
  Todor Kondić authored 1 year ago
  
  MF_DIR -> MFDIR
  f052705c
- build/{__main__,lib}: Changed --no-backup to --nobackup. · dbbdeeae
  Todor Kondić authored 1 year ago
  
  dbbdeeae
- pb-lite-driver: Implement shell side of no backups. · 2f6ef3b8
  Todor Kondić authored 1 year ago
  
  2f6ef3b8
- build: New argument --no-backup to prevent backups. · 96276bb2
  Todor Kondić authored 1 year ago
  
  96276bb2
- pb-lite-driver (epilog): Copy MetFrag summaries. · ccc4369c
  Todor Kondić authored 1 year ago
  
  ccc4369c
- R/eval4pub/envconfig: Adapt to previous changes. · 40c0775c
  Todor Kondić authored 1 year ago
  
  40c0775c
- build/{lib,consts}: Timestamp and copy the MetFrag summary files to a specific location. · 6c715dda
  Todor Kondić authored 1 year ago
  
  * build/lib (process_manif): Add outmfsumm file path to files and metfrag_summaries to dirs. Also, create metfrag_summaries directory if it does not exist. (shell_environment): Add MFSUMMDIR and OUTMFSUMM environment variables.
  6c715dda
- variae/wrap-cmd: Must propagate MFJOBS to the container env. · c4fd223c
  Todor Kondić authored 1 year ago
  
  c4fd223c
- variae: Enable chaning the number of MetFrag jobs. · 65445539
  Todor Kondić authored 1 year ago
  
  65445539
- build/lib: Add PCL_FUTURE_PLAN and PCL_FUTURE_NWORKERS . · e1944488
  Todor Kondić authored 1 year ago
  
  e1944488
- build/lib: Add Zenodo url benchmark handling. · 4d0bf5a9
  Todor Kondić authored 1 year ago
  
  (process_manif, process_args, shell_environment, main)
  4d0bf5a9
- build/lib: PCL_FN_METFRAG_DB is now a basename of files['outmffile']. · dca91d82
  Todor Kondić authored 1 year ago
  
  dca91d82
- build/lib: Define PCL_FN_METFRAG_JAR environment variable. · 9cb7505b
  Todor Kondić authored 1 year ago
  
  9cb7505b
- eval4pub: Adapt locations. · b51f96ab
  Todor Kondić authored 1 year ago
  
  b51f96ab
- R/extractAnnotations.R: Took it from the old build system repo and moved to the new place. · 4ffb839d
  Todor Kondić authored 1 year ago
  
  4ffb839d
May 24, 2023
- build/lib: Fix locations of top_backup and metfrag dirs. · 6b3a218a
  Todor Kondić authored 1 year ago
  
  6b3a218a
- Add eval4pub.sh back in. · 97b68d75
  Todor Kondić authored 1 year ago
  
  97b68d75
- build/lib: Fix command line building. · 39db4e07
  Todor Kondić authored 1 year ago
  
  39db4e07
- build: Add new argument '--phase' and handle it. · 4f7f5300
  Todor Kondić authored 1 year ago
  
  4f7f5300
- pb-lite-driver: BACKUPDIR created upstream. · ab57f7f1
  Todor Kondić authored 1 year ago
  
  ab57f7f1
- Add R deps back in and exit properly from some stages in case of errors. · d0b4bf0d
  Todor Kondić authored 1 year ago
  
  d0b4bf0d
May 23, 2023
- ... · 9ba4fd90
  Todor Kondić authored 1 year ago
  
  9ba4fd90
- Add previously missing `rsync' and 'pigz' dependencies. · d082a843
  Todor Kondić authored 1 year ago
  
  d082a843
- varie/pcl-dep-1: Add previously erroneously missing `which' dependency. · 1621793d
  Todor Kondić authored 1 year ago
  
  1621793d
- library: Echo the command used in gen_tier_a. · 7a0c33ee
  Todor Kondić authored 1 year ago
  
  7a0c33ee
- variae/wrap-cmd: Fix a typo. · 946906be
  Todor Kondić authored 1 year ago
  
  946906be
- variae: Fix PYTHONPATH. · 625debbb
  Todor Kondić authored 1 year ago
  
  625debbb
- Fix environment variable exporting and add yaml package. · 92d7d0b5
  Todor Kondić authored 1 year ago
  
  92d7d0b5
- Trying to get environment variables right. · 025c0b15
  Todor Kondić authored 1 year ago
  
  025c0b15
- Fix a typo. · 17d7c3dc
  Todor Kondić authored 1 year ago
  
  17d7c3dc