Fix Dockerfile: updated base image to debian:bullseye and installed g…

build_elsepa.sh

@@ -0,0 +1,13 @@
+#!/bin/bash
+set -e
+
+echo "➡️ Moving to docker directory..."
+cd docker
+
+echo "➡️ Building ELSEPA Docker image..."
+docker build -t elsepa .
+
+echo "➡️ Running ELSEPA container..."
+docker run -it \
+  -v "$(pwd)":/input \
+  elsepa

docker/Dockerfile

@@ -1,15 +1,25 @@
-FROM debian:8
-MAINTAINER Johan Hidding <j.hidding@esciencecenter.nl>
+# Use a modern supported Debian version
+FROM debian:bullseye
 
-# fortran compiler
+LABEL maintainer="Johan Hidding <j.hidding@esciencecenter.nl>"
+
+# Install Fortran compiler and required tools
 RUN apt-get update && apt-get install --no-install-recommends -y \
-    gfortran
+    gfortran \
+    make \
+    tar \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
 
-# unpack elsepa
-COPY adus_v1_0.tar.gz /tmp
-RUN tar xf /tmp/adus_v1_0.tar.gz -C opt
+# Copy the already-unzipped elsepa folder directly
+COPY elsepa /opt/elsepa
 
-# compile
+# Set working directory
 WORKDIR /opt/elsepa
-RUN f77 -O3 elscata.f -o elscata && f77 -O3 elscatm.f -o elscatm
 
+# Compile Fortran code (assuming elscata.f and elscatm.f are inside elsepa)
+RUN gfortran -O3 elscata.f -o elscata && \
+    gfortran -O3 elscatm.f -o elscatm
+
+# Default command
+CMD ["/bin/bash"]

docker/elsepa/carbon.in

@@ -0,0 +1,17 @@
+IZ      6          atomic number                               [none]
+MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+NELEC   6          number of bound electrons                    [ IZ]
+MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+RMUF    0          muffin-tin radius (cm)                  [measured]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  2]
+VPOLA   1.76E-24   atomic polarizability (cm**3)           [measured]
+VPOLB  -1          b_pol parameter                          [default]
+MABS    1          W_abs (0=none, 1=LDA)                        [  1]
+VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+VABSD  -1.0        energy gap DELTA (eV)                    [default]
+IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  2]
+EV      1.000E2    kinetic energy (eV)                         [none]
+EV      1.000E3    optionally, more energies

docker/elsepa/ch4.in

@@ -0,0 +1,13 @@
+Methane (gas)                         name of the molecule
+ 5                                     number of atoms in a molecule
+ 6     0.0E+0     0.0E+0     0.0E+0    carbon, coord. (cm)
+ 1   6.2770E-9   6.2770E-9   6.2770E-9 hydrogen, coord. (cm)
+ 1   6.2770E-9  -6.2770E-9  -6.2770E-9 hydrogen, coord. (cm)
+ 1  -6.2770E-9   6.2770E-9  -6.2770E-9 hydrogen, coord. (cm)
+ 1  -6.2770E-9  -6.2770E-9   6.2770E-9 hydrogen, coord. (cm)
+ 1                                     MEXCH
+ 2  2.60E-24                           MCPOL, mol. polarizab. (cm**3)
+ 1  2.00  9.00                         MABS, Aabs, Delta (eV)
+ -1                                    electron (-1) / positron (+1)
+ 100                                   kinetic energy (eV)
+ 200                                   optionally more energies ...