Update to build 0.1.1

Dockerfile.actl

@@ -79,12 +79,15 @@ case "$-" in
     ;;
 esac
 EOF
+# Smoke-check only binaries inherited from base/gromacs: the ENV PATH override above can shadow
+# them silently. Packages from the apt layer need no check -- apt-get already fails the build.
 RUN chmod 0644 /usr/local/share/actl-md-workflows-shell-init.sh \
     && printf '\n# Astera md-workflows environment\n[ -r /usr/local/share/actl-md-workflows-shell-init.sh ] && . /usr/local/share/actl-md-workflows-shell-init.sh\n' >> /etc/bash.bashrc \
     && printf '\n# Astera md-workflows environment\n[ -r /usr/local/share/actl-md-workflows-shell-init.sh ] && . /usr/local/share/actl-md-workflows-shell-init.sh\n' >> /etc/zsh/zshrc \
     && for cmd in \
-        md_workflows.mdmx gmx micromamba curl wget rsync tini vim nano emacs git zsh htop tmux ncdu ping dig; do \
-          command -v "${cmd}" >/dev/null; \
+        md_workflows.mdmx gmx micromamba less tcsh; do \
+          command -v "${cmd}" >/dev/null \
+            || { echo "actl: inherited binary missing from PATH: ${cmd}" >&2; exit 1; }; \
         done
 
 WORKDIR /home/dev

Dockerfile.base

@@ -130,6 +130,14 @@ apt-get install -y /tmp/chimerax.deb \
     && rm -rf /var/lib/apt/lists/* \
     && mkdir -p /home/dev/.config/ChimeraX
 
+# ---------- interactive shells & pager ----------
+# Kept out of the build-time list at the top so runtime additions don't invalidate the unpinned
+# conda solve and ChimeraX fetch above. tcsh also provides /bin/csh (via update-alternatives).
+RUN apt-get update && apt-get install -y --no-install-recommends \
+        less \
+        tcsh \
+    && rm -rf /var/lib/apt/lists/*
+
 # ---------- shell init (minimal) ----------
 # Runs as root by default (see end of file); downstream images (Dockerfile.actl) own the
 # general user environment. Put the micromamba hook in the *global* bashrc so `micromamba

README.md

@@ -14,8 +14,9 @@ without rebuilding the base:
 | base    | `Dockerfile.base`    | CUDA 12.6 devel toolchain, micromamba/conda `lunus` env, lunus, ChimeraX. Architecture-neutral. |
 | gromacs | `Dockerfile.gromacs` | GROMACS (CUDA, tuned for H100 / AVX-512 by default) + the `md_workflows` package. The consumable image. |
 
-(An Astera-specific `Dockerfile.actl` overlay lives on the `astera` branch and adds workspace
-conventions on top of `gromacs`.)
+(An Astera-specific `Dockerfile.actl` overlay adds workspace conventions on top of `gromacs`. It
+is tracked here so it stays under CI lint coverage, but is built and published only from the
+`astera` deployment branch.)
 
 ## 1) Build the images
 

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "md-workflows"
-version = "0.1.0"
+version = "0.1.1"
 description = "Molecular dynamics workflow orchestration scripts"
 requires-python = ">=3.10"