Fixes

Dockerfile

@@ -1,4 +1,4 @@
-FROM ubuntu:25.10 AS build
+FROM ubuntu:26.04 AS build
 
 ARG DEPS="\
         cmake \
@@ -8,22 +8,13 @@ ARG DEPS="\
         libeigen3-dev \
         libnanoflann-dev \
         libomp-dev \
+        gemmi \
+        libgemmi-dev \
         nlohmann-json3-dev\
         python3-pybind11"
 
 RUN apt-get update && apt-get install -y --no-install-recommends ${DEPS}
 
-# Use newer version of Gemmi since Ubuntu currently ships only 0.6.5
-ARG GEMMI_VERSION=0.7.4
-ADD https://github.com/project-gemmi/gemmi/archive/refs/tags/v${GEMMI_VERSION}.tar.gz .
-RUN tar xvzf v${GEMMI_VERSION}.tar.gz && \
-    cd gemmi-${GEMMI_VERSION} && \
-    mkdir build && \
-    cd build && \
-    cmake .. -DCMAKE_BUILD_TYPE=Release && \
-    make -j$(nproc) && \
-    make install
-
 ARG PORTABLE=OFF
 COPY . ChargeFW2
 RUN     cd ChargeFW2 && \
@@ -45,10 +36,9 @@ RUN mv /ChargeFW2/build/bin \
         /build
 RUN mv /usr/lib/x86_64-linux-gnu/libgomp.so.1*\
         /usr/lib/x86_64-linux-gnu/libboost_program_options.so* \
-        /usr/local/lib/libgemmi_cpp.so* \
         /dependencies
 
-FROM ubuntu:25.10 AS app
+FROM ubuntu:26.04 AS app
 
 ENV PATH=/ChargeFW2/bin:${PATH}
 
@@ -58,7 +48,7 @@ COPY --from=build /dependencies/* /usr/lib/x86_64-linux-gnu/
 
 # Setup ENV variables for use with Python bindings
 ENV CHARGEFW2_INSTALL_DIR=/ChargeFW2/
-ENV LD_LIBRARY_PATH=${CHARGEFW2_INSTALL_DIR}/lib:$LD_LIBRARY_PATH
+ENV LD_LIBRARY_PATH=${CHARGEFW2_INSTALL_DIR}/lib
 ENV PYTHONPATH=${CHARGEFW2_INSTALL_DIR}/lib
 
 USER ubuntu

data/parameters/SFKEEM_00_original.json

@@ -8,7 +8,7 @@
   "common":
   {
     "names": ["sigma"],
-    "values": [0.65]
+    "values": [1.2283]
   },
   "atom":
   {
@@ -36,4 +36,4 @@
       }
     ]
   }
-}
+}

src/methods/eqeq.cpp

@@ -5,8 +5,12 @@
 
 #include "eqeq.h"
 #include "../geometry.h"
+#include "../method_registry.h"
 
 
+[[maybe_unused]] const bool EQeq_registered_ =
+    (MethodRegistry::register_factory("eqeq", &make_method<EQeq>), true);
+
 Eigen::VectorXd EQeq::EE_system(const std::vector<const Atom *> &atoms, double total_charge) const {
 
     const auto n = static_cast<Eigen::Index>(atoms.size());

src/python.cpp

@@ -10,6 +10,7 @@
 #include <string>
 
 #include "charges.h"
+#include "chargefw2.h"
 #include "formats/save_charges.h"
 #include "method.h"
 #include "parameters.h"
@@ -185,6 +186,17 @@ calculate_charges(struct Molecules &molecules, const std::string &method_name, s
         throw std::runtime_error(std::format("Failed to load method {}: {}", method_name, e.what()));
     }
 
+    if (not method->is_suitable_for_large_molecule()) {
+        for (const auto &mol : molecules.ms.molecules()) {
+            if (mol.atoms().size() > LARGE_MOLECULE_ATOM_COUNT) {
+                throw std::runtime_error(std::format(
+                    "Method '{}' is not suitable for molecules with more than {} atoms.",
+                    method_name, LARGE_MOLECULE_ATOM_COUNT
+                ));
+            }
+        }
+    }
+
     molecules.ms.fulfill_requirements(method->get_requirements());
 
     std::unique_ptr<Parameters> parameters;