abinit-base

Prebuilt Docker base image for ABINIT and LibXC — serial CPU build, compiled from upstream sources on debian:bookworm-slim. Ships ABINIT at /opt/abinit and LibXC at /opt/libxc.

LibXC is built from source because Debian bookworm ships 5.2.3 and ABINIT 10.x requires LibXC 6.x. The LibXC version is pinned as a Dockerfile constant (single source of truth); see Bumping LibXC below.

Designed as a thin, predictable base layer that downstream containers can FROM to add their own runtime environment, pseudopotentials, and entrypoint — without paying the ~14-minute compile cost on every build.

When to use this image

Good fits:

• CI fixtures that need a real abinit binary to test input generation, output parsing, or workflow logic
• Reproducibility artifacts for published calculations — image tags are immutable, so ghcr.io/material-codes/abinit-base:10.6.5 ships exactly the ABINIT/LibXC binaries that were current at release time
• Education / classroom use where students need a working ABINIT + LibXC stack without battling autotools and upstream-vs-Debian version skew
• Workflow runners (e.g. material/core's abinitrunner) that want a known-good binary as a base layer
• Small-to-medium calculations that fit on a single node and don't need MPI parallelism

Not a fit:

• Production HPC — no MPI, no GPU, no Wannier90, no BigDFT integration. For real HPC, build from source against your center's MPI and BLAS, or use the official ABINIT containers where they exist
• Calculations requiring bigdft, triqs, wannier90, or libpsml — these optional dependencies are not enabled in this build
• GPU-accelerated runs — the --with-gpu flag is not set; ABINIT GPU support requires a CUDA toolchain in the build stage

What's inside

Path	Contents
/opt/abinit/bin/abinit	Main ABINIT executable (DFT, GW, BSE, DFPT, etc. — see ABINIT docs for the full calculation menu)
/opt/abinit/bin/*	ABINIT support tools (atompaw, mrgddb, etc., as built by the default install target)
/opt/libxc/lib/libxc.so	LibXC shared library (C interface; Fortran interface disabled to keep dependencies minimal)

The image is FROM debian:bookworm-slim and does not include runtime libraries. Downstream consumers install BLAS, FFTW, NetCDF-Fortran, HDF5, and runtime gfortran themselves — see Use as a base below.

Build configuration:

Setting	Value
Compilers	gfortran, gcc, g++ (Debian bookworm)
BLAS	libopenblas (link-time)
FFTW	libfftw3 (link-time)
NetCDF-Fortran	libnetcdff-dev (build), libnetcdff7 (runtime)
HDF5	libhdf5-dev (build), libhdf5-103 (runtime)
LibXC	6.2.2 (built from source, C interface only)
MPI	disabled (--with-mpi=no)
BigDFT / Wannier90 / TRIQS	disabled (default)

The build is two-stage: an abinit-builder stage with the full compile toolchain (autotools, dev headers), and a final debian:bookworm-slim stage that copies only /opt/libxc and /opt/abinit. The final image carries no build artifacts beyond the binaries themselves.

Pull

docker pull ghcr.io/material-codes/abinit-base:10.6.5

Tag pattern	Meaning
<version> (e.g. 10.6.5)	Pinned to a specific ABINIT release. Immutable.
<version>-N (e.g. 10.6.5-1)	Patch revision — ABINIT version unchanged, but a build dependency (LibXC, Debian base) bumped.
latest	Tracks the most recent release tag. Moves over time.

For reproducibility, always pin a specific version in production references; reserve latest for exploration.

Use as a base

FROM ghcr.io/material-codes/abinit-base:10.6.5

# Add the runtime libraries ABINIT and LibXC link against.
RUN apt-get update && apt-get install -y --no-install-recommends \
        libopenblas0 \
        libfftw3-double3 \
        libfftw3-single3 \
        libnetcdff7 \
        libhdf5-103 \
        libgfortran5 \
        libgomp1 \
 && rm -rf /var/lib/apt/lists/*

# LibXC and ABINIT install separately into /opt/libxc and /opt/abinit; the
# linker needs both directories on its search path.
ENV LD_LIBRARY_PATH=/opt/libxc/lib:/opt/abinit/lib \
    PATH=/opt/abinit/bin:$PATH

Pseudopotentials are not bundled. ABINIT consumes its own formats (.psp8 for ONCV norm-conserving, .xml for PAW), distinct from QE's .upf. PseudoDojo publishes both formats; downstream containers should fetch and stage what they need:

RUN curl -fsSL https://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_stringent_psp8.tgz \
      | tar -xz -C /opt/pseudodojo

(For GW work specifically, the PBE-stringent ONCV set is the standard starting point.)

Build locally

docker build --build-arg ABINIT_VERSION=10.6.5 -t abinit-base:10.6.5 .

The build is slow (~14 minutes on a fast amd64 runner): LibXC's autoreconf + configure + compile takes ~3 minutes, ABINIT's configure + compile takes ~10 minutes. There's no parallelism between the two — LibXC must finish first because ABINIT's configure tests --with-libxc.

On Apple Silicon (M1/M2/M3), the build runs under qemu emulation when targeting linux/amd64 — expect noticeably longer compile times (~10× slower) than on a native amd64 host. For local iteration on Apple Silicon, build natively:

docker build --platform linux/arm64 --build-arg ABINIT_VERSION=10.6.5 -t abinit-base:10.6.5-arm64 .

The published GHCR image is linux/amd64 only.

Bumping the ABINIT version

1. Edit ARG ABINIT_VERSION default in Dockerfile (both stages must match).
2. Commit, push to main. No build runs yet — the workflow only triggers on tags.
3. Cut the tag: git tag v<new-version> && git push --tags. The GHA workflow publishes ghcr.io/material-codes/abinit-base:<new-version> and updates latest. ~14 minutes on a cold cache; faster on a warm GHA cache.

The trigger is tags: ['v*'], so unrelated tags would also fire the workflow — keep tag names limited to ABINIT version pins.

Bumping LibXC

LibXC's version is pinned in the Dockerfile as ARG LIBXC_VERSION (single source of truth — the workflow does not pass it as a build-arg). To bump:

1. Edit ARG LIBXC_VERSION default in Dockerfile (both stages must match).
2. Cut a patch revision tag of the current ABINIT version, e.g. v10.6.5-1. The published image will be ghcr.io/material-codes/abinit-base:10.6.5-1. The original 10.6.5 image stays in place (tag immutability), and latest moves to the patch.

This separation lets you bump LibXC independently of the headline ABINIT version while keeping the QE-version semantics of the primary tag unambiguous.

Versioning policy

Image tags follow ABINIT's upstream release versioning (e.g. ABINIT release 10.6.5 → image tag 10.6.5). Patch revisions (LibXC bump, Debian base bump, build-arg default change) get a -N suffix.

If a future release switches to MPI-enabled or GPU-enabled builds, that should be a parallel image namespace (abinit-base-mpi, abinit-base-cuda) rather than overloading this tag stream.

Licensing

The Dockerfile and CI in this repo are MIT-licensed (see LICENSE).

The published image contains binaries built from upstream source and is therefore distributable under their respective licenses:

• ABINIT — GPL-3.0-or-later (see ABINIT source for full terms)
• LibXC — MPL-2.0 (see LibXC source for full terms)

When using the image in published work, please cite both ABINIT and LibXC per their respective citation guidance.