corrosim v0.6.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.6.0 \
  corrosim run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.

corrosim v0.5.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.5.0 \
  corrosim run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.

corrosim v0.4.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.4.0 \
  corrosim run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.

corrosim v0.3.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.3.0 \
  corrosim run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.

corrosim v0.2.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.2.0 \
  corrosim-run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim-run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.

corrosim v0.1.0

Run it (only Docker needed)

The image bundles every engine (rdkit + pyscf + tblite), so the whole
DFT -> MC -> MD -> report pipeline runs with no Python, wheels, or
compiler on your side. Outputs land in ./cases/ on your host.

# a shipped validation case
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:0.1.0 \
  corrosim-run-study --case arghel

# your own study: bring-your-own inhibitors / metal / medium
docker run --rm -v "$PWD/cases:/work/cases" \
  ghcr.io/braboj/corrosim:latest \
  corrosim-run-study --name my-screen \
    --molecules "quercetin,benzotriazole,CCO" --metal Cu(111)

Add --plan to preview the ordered steps without computing. :latest
also points at this release.