---
title: "ORCA Environment for DFT Calculations"
url: "https://help.dectris.cloud/en/article/setting-up-orca-for-dft-calculations"
language: "en"
last_updated: "2026-07-15T08:52:30.947Z"
---

# ORCA Environment for DFT Calculations

Find here an example docker script to use when building your ORCA environment

To perform Density Functional Theory (DFT) calculations using ORCA within the **DECTRIS D.LAB**, you must first build a dedicated execution environment. In DECTRIS Cloud, environments are packaged as **Docker containers**, allowing them to be used for both interactive sessions and batch jobs.

The provided Dockerfile and execution script serve as a reference implementation for setting up ORCA alongside its required dependencies, specifically **OpenMPI** and a pre-configured **Python virtual environment** for data analysis.

### Prerequisites & Licensing

**Important:** The ORCA installer is not provided by DECTRIS due to licensing restrictions. ORCA is distributed under a specific agreement that you must comply, and its redistribution is not permitted in DECTRIS CLOUD.

1.  **Download the Installer:** You must download the appropriate `.run` file (e.g., `orca_6_1_0_linux_x86-64_shared_openmpi418.run`) directly from the [Official ORCA Website](https://www.faccts.de/orca/) using your licensed account.
2.  **Build Context:** Upload the installer as Support File when building your Docker environment. Make sure the file is correctly uploaded before starting the build.
3.  **Version Matching:** If you use a version other than 6.1.0, ensure you update the filename accordingly in the `COPY` and `RUN` commands within the Dockerfile.
4.  Make sure to replace the file names highlighted in blue to the appropriate .run file name that you own.

### Example Execution Script

```
FROM ubuntu:24.04

ENV DEBIAN_FRONTEND=noninteractive

# 1) System packages + build tools
RUN apt-get update && apt-get install -y --no-install-recommends \
    ca-certificates \
    wget \
    curl \
    tar \
    bzip2 \
    xz-utils \
    sudo \
    bc \
    binutils \
    build-essential \
    gcc \
    g++ \
    gfortran \
    python3 \
    python3-venv \
    python3-dev \
    python3-setuptools \
    libgomp1 \
    libquadmath0 \
    libgfortran5 \
    libevent-dev \
    libhwloc-dev \
    libfabric-dev \
    zlib1g-dev \
    libstdc++6 \
    libgcc-s1 \
    && rm -rf /var/lib/apt/lists/*

# 2) Download and compile OpenMPI 4.1.8
WORKDIR /tmp/openmpi
RUN set -eux; \
    wget -q https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.8.tar.gz; \
    tar -xzf openmpi-4.1.8.tar.gz; \
    cd openmpi-4.1.8; \
    ./configure --prefix=/opt/openmpi --enable-mpi-fortran; \
    make -j"$(nproc)"; \
    make install; \
    cd /; \
    rm -rf /tmp/openmpi

# OpenMPI env
ENV PATH="/opt/openmpi/bin:${PATH}"
ENV LD_LIBRARY_PATH="/opt/openmpi/lib:${LD_LIBRARY_PATH:-}"

# 3) Python virtual environment 'plotting'
RUN python3 -m venv /opt/plotting
ENV PATH="/opt/plotting/bin:${PATH}"
RUN pip install --upgrade pip && \
    pip install numpy plotly matplotlib h5py hdf5plugin argparse pandas

# 4) Install ORCA (robust extract)
RUN mkdir -p /opt/orca
WORKDIR /root

# You must provide this file in the build context (not redistributed due to license)
COPY orca_6_1_0_linux_x86-64_shared_openmpi418.run .

RUN set -eux; \
    chmod +x orca_6_1_0_linux_x86-64_shared_openmpi418.run; \
    mkdir -p /tmp/orca_extract; \
    ./orca_6_1_0_linux_x86-64_shared_openmpi418.run --noexec --target /tmp/orca_extract; \
    cp -a /tmp/orca_extract/* /opt/orca/; \
    rm -rf /tmp/orca_extract; \
    rm -f orca_6_1_0_linux_x86-64_shared_openmpi418.run; \
    chmod -R 755 /opt/orca; \
    # Verify we have an ORCA executable somewhere under /opt/orca
    find /opt/orca -maxdepth 4 -type f -name orca -perm -111 -print | head -n 1 | grep -q orca

# 5) Finalize environment
ENV PATH="/opt/orca:/opt/openmpi/bin:/opt/plotting/bin:${PATH}"
ENV LD_LIBRARY_PATH="/opt/orca/lib:/opt/openmpi/lib:${LD_LIBRARY_PATH:-}"

# Interactive shell setup
RUN echo 'export PATH="/opt/orca:/opt/openmpi/bin:/opt/plotting/bin:$PATH"' >> /etc/bash.bashrc && \
    echo 'export LD_LIBRARY_PATH="/opt/orca/lib:/opt/openmpi/lib:${LD_LIBRARY_PATH:-}"' >> /etc/bash.bashrc

WORKDIR /home
```

* * *

### Key Technical Details

-   **Pathing:** The environment automatically adds ORCA and OpenMPI to the system `PATH` and `LD_LIBRARY_PATH`.
-   **Python Environment:** A virtual environment is located at `/opt/plotting`, containing `numpy`, `matplotlib`, and `plotly` for post-calculation data processing.
-   **Parallelization:** The OpenMPI 4.1.8 build is compiled from source within the container to ensure maximum stability for parallel jobs.

### Running a Calculation

To run a calculation, you need a compatible ORCA input file (typically with a `.inp` extension). This file defines the computational method, basis set, and molecular structure.

Detailed documentation on input syntax and available features can be found in the official manual:

-   **Documentation:** [ORCA Manual and Downloads](https://www.faccts.de/docs)

* * *

#### REFERENCE

  
**Neese, F., Wennmohs, F., Becker, U., & Riplinger, C.** (2020). The ORCA quantum chemistry program package. *The Journal of Chemical Physics*, 152(22), 224108. [https://doi.org/10.1063/5.0004608](https://doi.org/10.1063/5.0004608)