hillclimber 0.1.5a8__cp314-cp314-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedOptions.h.preplumed

@@ -0,0 +1,111 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * https://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at https://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out https://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Declares options for PLUMED. This class handles parameters set during
+ * pre-processing time.
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H
+#define GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H
+
+#include <optional>
+#include <string>
+
+#include "gromacs/utility/real.h"
+
+struct gmx_mtop_t;
+struct t_commrec;
+
+namespace gmx
+{
+enum class StartingBehavior;
+struct EnsembleTemperature;
+
+struct PlumedOptions
+{
+    std::string         plumedFile_;
+    int                 natoms_;
+    const t_commrec*    cr_;
+    real                simulationTimeStep_;
+    std::optional<real> ensembleTemperature_{};
+    StartingBehavior    startingBehavior_{};
+    bool                active_{ false };
+};
+
+class PlumedOptionProvider
+{
+public:
+    /*! @brief Sets the needed informations from the topology object
+     *
+     * As now oly hte number of atoms is fetched
+     * @param mtop topology object
+     */
+    void setTopology(const gmx_mtop_t& mtop);
+    /*! @brief Sets the (eventual) ensemble temperature
+     *  @param temp the object with the optional temperature
+     */
+    void setEnsembleTemperature(const EnsembleTemperature& temp);
+    /*! @brief Sets the name of the PLUMED file to read
+     *
+     * When called, with a non empty string, it activates the PLUMED module
+     * this simulation.
+     *  @param  fname the (optional) name of the file
+     */
+    void setPlumedFile(const std::optional<std::string>& fname);
+    /*! @brief Sets the timestep
+     * @param timeStep the timestep value
+     */
+    void setSimulationTimeStep(double timeStep);
+    /*! @brief Sets the starting beahviour of the simulation
+     * @param startingBehavior the starting behaviopur object
+     */
+    void setStartingBehavior(const StartingBehavior& startingBehavior);
+    /*! @brief Sets the address to the communication record object
+     * @param cr  the Communication Record object
+     */
+    void setComm(const t_commrec& cr);
+    //! @brief returns the active status of the module
+    bool active() const;
+
+    //! @brief returns a reference to the internal PlumedOptions element
+    const PlumedOptions& options() const;
+
+private:
+    PlumedOptions opts_;
+};
+} // namespace gmx
+#endif // GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp

@@ -0,0 +1,215 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * https://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at https://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out https://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Implementation of the Plumed force provider class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+
+#include "plumedforceprovider.h"
+
+#include "gromacs/domdec/domdec.h"
+#include "gromacs/domdec/domdec_struct.h"
+#include "gromacs/math/units.h"
+#include "gromacs/mdrunutility/handlerestart.h"
+#include "gromacs/mdrunutility/multisim.h"
+#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/enerdata.h"
+#include "gromacs/mdtypes/forceoutput.h"
+#include "gromacs/utility/exceptions.h"
+
+#include "plumedOptions.h"
+
+#define __PLUMED_WRAPPER_FORTRAN 0 // NOLINT(bugprone-reserved-identifier)
+
+#define __PLUMED_WRAPPER_LINK_RUNTIME 1 // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_EXTERN 0       // NOLINT(bugprone-reserved-identifier)
+
+#define __PLUMED_WRAPPER_CXX 1            // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_LIBCXX11 1       // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_LIBCXX17 1       // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_IMPLEMENTATION 1 // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_HAS_DLOPEN               // NOLINT(bugprone-reserved-identifier)
+
+#include "external/plumed/Plumed.h"
+
+namespace gmx
+{
+
+PlumedForceProvider::~PlumedForceProvider() = default;
+PlumedForceProvider::PlumedForceProvider(const PlumedOptions& options)
+try : plumed_(std::make_unique<PLMD::Plumed>()),replex_(options.replex_)
+{
+    // I prefer to pass a struct with data because it stops the coupling
+    // at the implementation and not at the function signature:
+    // less code to edit when adding new options :)
+#if GMX_THREAD_MPI
+    if (options.cr_->nnodes > 1)
+    {
+        GMX_THROW(InvalidInputError(
+                "plumed MPI interface is not compatible with THREAD_MPI when uses more than one "
+                "rank"));
+    }
+#endif
+    int real_precision = sizeof(real);
+    plumed_->cmd("setRealPrecision", &real_precision);
+    real energyUnits = 1.0;
+    plumed_->cmd("setMDEnergyUnits", &energyUnits);
+    real lengthUnits = 1.0;
+    plumed_->cmd("setMDLengthUnits", &lengthUnits);
+    real timeUnits = 1.0;
+    plumed_->cmd("setMDTimeUnits", &timeUnits);
+
+    plumed_->cmd("setPlumedDat", options.plumedFile_.c_str());
+
+    plumed_->cmd("getApiVersion", &plumedAPIversion_);
+    if (plumedAPIversion_ > 1)
+    {
+        /* setting kbT is only implemented with api>1) */
+        if (options.ensembleTemperature_.has_value())
+        {
+            real kbT = options.ensembleTemperature_.value() * gmx::c_boltz;
+            plumed_->cmd("setKbT", &kbT);
+        }
+    }
+
+    if (plumedAPIversion_ > 2)
+    {
+        if ((options.startingBehavior_ != StartingBehavior::NewSimulation))
+        {
+            int res = 1;
+            plumed_->cmd("setRestart", &res);
+        }
+    }
+
+    if (isMultiSim(options.ms_))
+    {
+        if (MAIN(options.cr_))
+            plumed_->cmd("GREX setMPIIntercomm", &options.ms_->mainRanksComm_);
+        plumed_->cmd("GREX setMPIIntracomm", &options.cr_->mpi_comm_mygroup);
+        plumed_->cmd("GREX init", nullptr);
+    }
+
+    if (havePPDomainDecomposition(options.cr_))
+    {
+        plumed_->cmd("setMPIComm", &options.cr_->mpi_comm_mygroup);
+    }
+
+    plumed_->cmd("setNatoms", options.natoms_);
+    plumed_->cmd("setMDEngine", "gromacs");
+    plumed_->cmd("setLogFile", "PLUMED.OUT");
+
+    plumed_->cmd("setTimestep", &options.simulationTimeStep_);
+    plumed_->cmd("init", nullptr);
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while initializing the PLUMED force provider:\n") + ex.what()));
+}
+
+void PlumedForceProvider::writeCheckpointData()
+try
+{
+    if (plumedAPIversion_ > 3)
+    {
+        int checkp = 1;
+        plumed_->cmd("doCheckPoint", &checkp);
+    }
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while PLUMED was writing the checkpoint data\n:") + ex.what()));
+}
+
+void PlumedForceProvider::calculateForces(const ForceProviderInput& forceProviderInput,
+                                          ForceProviderOutput*      forceProviderOutput)
+try
+{
+    // setup: these instructions in the original patch are BEFORE do_force()
+    // now this is called within do_force(), but this does not impact the results
+    const t_commrec* cr    = &(forceProviderInput.cr_);
+    long int         lstep = forceProviderInput.step_;
+    plumed_->cmd("setStepLong", &lstep);
+    if (haveDDAtomOrdering(*cr))
+    {
+        int nat_home = dd_numHomeAtoms(*cr->dd);
+        plumed_->cmd("setAtomsNlocal", &nat_home);
+        plumed_->cmd("setAtomsGatindex", cr->dd->globalAtomIndices.data());
+    }
+
+    plumed_->cmd("setPositions", &(forceProviderInput.x_.data()->as_vec()[0]));
+    plumed_->cmd("setMasses", forceProviderInput.massT_.data());
+    plumed_->cmd("setCharges", forceProviderInput.chargeA_.data());
+    plumed_->cmd("setBox", &forceProviderInput.box_[0][0]);
+
+    plumed_->cmd("prepareCalc", nullptr);
+
+    int plumedWantsToStop = 0;
+    plumed_->cmd("setStopFlag", &plumedWantsToStop);
+
+    real* fOut = &(forceProviderOutput->forceWithVirial_.force_.data()->as_vec()[0]);
+    plumed_->cmd("setForces", fOut);
+
+    matrix plumed_vir;
+    clear_mat(plumed_vir);
+    plumed_->cmd("setVirial", &plumed_vir[0][0]);
+
+    // end setup: these instructions in the original patch are BEFORE do_force()
+    // in the original patch do_force() was called HERE
+
+    // Do the work
+    plumed_->cmd("performCalc", nullptr);
+
+    if(replex_) {
+        double bias=0.0;
+        plumed_->cmd("getBias",&bias);
+        if(bias!=0.0) {
+            GMX_THROW(NotImplementedError("The PLUMED patch is still not compatible"
+                " with the replica exchange if PLUMED computes biases"));
+        }
+    }
+
+    msmul(plumed_vir, 0.5, plumed_vir);
+    forceProviderOutput->forceWithVirial_.addVirialContribution(plumed_vir);
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while PLUMED was calculating the forces\n:") + ex.what()));
+}
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp.preplumed

@@ -0,0 +1,197 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * https://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at https://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out https://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Implementation of the Plumed force provider class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+
+#include "plumedforceprovider.h"
+
+#include "gromacs/domdec/domdec.h"
+#include "gromacs/domdec/domdec_struct.h"
+#include "gromacs/math/units.h"
+#include "gromacs/mdrunutility/handlerestart.h"
+#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/enerdata.h"
+#include "gromacs/mdtypes/forceoutput.h"
+#include "gromacs/utility/exceptions.h"
+
+#include "plumedOptions.h"
+
+#define __PLUMED_WRAPPER_FORTRAN 0 // NOLINT(bugprone-reserved-identifier)
+
+#define __PLUMED_WRAPPER_LINK_RUNTIME 1 // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_EXTERN 0       // NOLINT(bugprone-reserved-identifier)
+
+#define __PLUMED_WRAPPER_CXX 1            // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_LIBCXX11 1       // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_LIBCXX17 1       // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_WRAPPER_IMPLEMENTATION 1 // NOLINT(bugprone-reserved-identifier)
+#define __PLUMED_HAS_DLOPEN               // NOLINT(bugprone-reserved-identifier)
+
+#include "external/plumed/Plumed.h"
+
+namespace gmx
+{
+
+PlumedForceProvider::~PlumedForceProvider() = default;
+PlumedForceProvider::PlumedForceProvider(const PlumedOptions& options)
+try : plumed_(std::make_unique<PLMD::Plumed>())
+{
+    // I prefer to pass a struct with data because it stops the coupling
+    // at the implementation and not at the function signature:
+    // less code to edit when adding new options :)
+#if GMX_THREAD_MPI
+    if (options.cr_->nnodes > 1)
+    {
+        GMX_THROW(InvalidInputError(
+                "plumed MPI interface is not compatible with THREAD_MPI when uses more than one "
+                "rank"));
+    }
+#endif
+    int real_precision = sizeof(real);
+    plumed_->cmd("setRealPrecision", &real_precision);
+    real energyUnits = 1.0;
+    plumed_->cmd("setMDEnergyUnits", &energyUnits);
+    real lengthUnits = 1.0;
+    plumed_->cmd("setMDLengthUnits", &lengthUnits);
+    real timeUnits = 1.0;
+    plumed_->cmd("setMDTimeUnits", &timeUnits);
+
+    plumed_->cmd("setPlumedDat", options.plumedFile_.c_str());
+
+    plumed_->cmd("getApiVersion", &plumedAPIversion_);
+    if (plumedAPIversion_ > 1)
+    {
+        /* setting kbT is only implemented with api>1) */
+        if (options.ensembleTemperature_.has_value())
+        {
+            real kbT = options.ensembleTemperature_.value() * gmx::c_boltz;
+            plumed_->cmd("setKbT", &kbT);
+        }
+    }
+
+    if (plumedAPIversion_ > 2)
+    {
+        if ((options.startingBehavior_ != StartingBehavior::NewSimulation))
+        {
+            int res = 1;
+            plumed_->cmd("setRestart", &res);
+        }
+    }
+
+    if (havePPDomainDecomposition(options.cr_))
+    {
+        plumed_->cmd("setMPIComm", &options.cr_->mpi_comm_mygroup);
+    }
+
+    plumed_->cmd("setNatoms", options.natoms_);
+    plumed_->cmd("setMDEngine", "gromacs");
+    plumed_->cmd("setLogFile", "PLUMED.OUT");
+
+    plumed_->cmd("setTimestep", &options.simulationTimeStep_);
+    plumed_->cmd("init", nullptr);
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while initializing the PLUMED force provider:\n") + ex.what()));
+}
+
+void PlumedForceProvider::writeCheckpointData()
+try
+{
+    if (plumedAPIversion_ > 3)
+    {
+        int checkp = 1;
+        plumed_->cmd("doCheckPoint", &checkp);
+    }
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while PLUMED was writing the checkpoint data\n:") + ex.what()));
+}
+
+void PlumedForceProvider::calculateForces(const ForceProviderInput& forceProviderInput,
+                                          ForceProviderOutput*      forceProviderOutput)
+try
+{
+    // setup: these instructions in the original patch are BEFORE do_force()
+    // now this is called within do_force(), but this does not impact the results
+    const t_commrec* cr    = &(forceProviderInput.cr_);
+    long int         lstep = forceProviderInput.step_;
+    plumed_->cmd("setStepLong", &lstep);
+    if (haveDDAtomOrdering(*cr))
+    {
+        int nat_home = dd_numHomeAtoms(*cr->dd);
+        plumed_->cmd("setAtomsNlocal", &nat_home);
+        plumed_->cmd("setAtomsGatindex", cr->dd->globalAtomIndices.data());
+    }
+
+    plumed_->cmd("setPositions", &(forceProviderInput.x_.data()->as_vec()[0]));
+    plumed_->cmd("setMasses", forceProviderInput.massT_.data());
+    plumed_->cmd("setCharges", forceProviderInput.chargeA_.data());
+    plumed_->cmd("setBox", &forceProviderInput.box_[0][0]);
+
+    plumed_->cmd("prepareCalc", nullptr);
+
+    int plumedWantsToStop = 0;
+    plumed_->cmd("setStopFlag", &plumedWantsToStop);
+
+    real* fOut = &(forceProviderOutput->forceWithVirial_.force_.data()->as_vec()[0]);
+    plumed_->cmd("setForces", fOut);
+
+    matrix plumed_vir;
+    clear_mat(plumed_vir);
+    plumed_->cmd("setVirial", &plumed_vir[0][0]);
+
+    // end setup: these instructions in the original patch are BEFORE do_force()
+    // in the original patch do_force() was called HERE
+
+    // Do the work
+    plumed_->cmd("performCalc", nullptr);
+
+    msmul(plumed_vir, 0.5, plumed_vir);
+    forceProviderOutput->forceWithVirial_.addVirialContribution(plumed_vir);
+}
+catch (const std::exception& ex)
+{
+    GMX_THROW(InternalError(
+            std::string("An error occurred while PLUMED was calculating the forces\n:") + ex.what()));
+}
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedforceprovider.h

@@ -0,0 +1,87 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * https://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at https://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out https://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Declares Plumed force provider class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H
+#define GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H
+
+#include <memory>
+
+#include "gromacs/mdtypes/iforceprovider.h"
+
+namespace PLMD
+{
+class Plumed;
+}
+namespace gmx
+{
+struct PlumedOptions;
+/*! \internal \brief
+ * Implements IForceProvider for PLUMED.
+ */
+class PlumedForceProvider final : public IForceProvider
+{
+public:
+    /*! \brief Initialize the PLUMED interface with the given options
+     *
+     * \param options PLUMED options
+     */
+    PlumedForceProvider(const PlumedOptions& options);
+    ~PlumedForceProvider();
+    /*! \brief Tells PLUMED to output the checkpoint data
+     *
+     * If the PLUMED API version is not greater than 3 it will do nothing.
+     */
+    void writeCheckpointData();
+    /*! \brief Calculate the forces with PLUMED
+     * \param[in] forceProviderInput input for force provider
+     * \param[out] forceProviderOutput output for force provider
+     */
+    void calculateForces(const ForceProviderInput& forceProviderInput,
+                         ForceProviderOutput*      forceProviderOutput) override;
+
+private:
+    std::unique_ptr<PLMD::Plumed> plumed_;
+    int                           plumedAPIversion_;
+    bool replex_;
+};
+
+} // namespace gmx
+
+#endif // GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedforceprovider.h.preplumed

@@ -0,0 +1,86 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- The GROMACS Authors
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+/*! \internal \file
+ * \brief
+ * Declares Plumed force provider class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H
+#define GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H
+
+#include <memory>
+
+#include "gromacs/mdtypes/iforceprovider.h"
+
+namespace PLMD
+{
+class Plumed;
+}
+namespace gmx
+{
+struct PlumedOptions;
+/*! \internal \brief
+ * Implements IForceProvider for PLUMED.
+ */
+class PlumedForceProvider final : public IForceProvider
+{
+public:
+    /*! \brief Initialize the PLUMED interface with the given options
+     *
+     * \param options PLUMED options
+     */
+    PlumedForceProvider(const PlumedOptions& options);
+    ~PlumedForceProvider();
+    /*! \brief Tells PLUMED to output the checkpoint data
+     *
+     * If the PLUMED API version is not greater than 3 it will do nothing.
+     */
+    void writeCheckpointData();
+    /*! \brief Calculate the forces with PLUMED
+     * \param[in] forceProviderInput input for force provider
+     * \param[out] forceProviderOutput output for force provider
+     */
+    void calculateForces(const ForceProviderInput& forceProviderInput,
+                         ForceProviderOutput*      forceProviderOutput) override;
+
+private:
+    std::unique_ptr<PLMD::Plumed> plumed_;
+    int                           plumedAPIversion_;
+};
+
+} // namespace gmx
+
+#endif // GMX_APPLIED_FORCES_PLUMEDFORCEPROVIDER_H