7 files changed, 95 insertions, 34 deletions

diff --git a/science/cp2k-data/Makefile b/science/cp2k-data/Makefile
index 8bc9337cd7b9..bc2ad72bb356 100644
--- a/science/cp2k-data/Makefile
+++ b/science/cp2k-data/Makefile
@@ -1,6 +1,6 @@
 PORTNAME=	cp2k-data
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2025.1
+DISTVERSION=	2025.2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
diff --git a/science/cp2k-data/distinfo b/science/cp2k-data/distinfo
index 004194f14912..264eccf26d02 100644
--- a/science/cp2k-data/distinfo
+++ b/science/cp2k-data/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1735891303
-SHA256 (cp2k-cp2k-v2025.1_GH0.tar.gz) = 9b58062b9aed51de06cb1248f5dbeab2741962f03eb72c4025b9d0533af1805e
-SIZE (cp2k-cp2k-v2025.1_GH0.tar.gz) = 87315415
+TIMESTAMP = 1753646804
+SHA256 (cp2k-cp2k-v2025.2_GH0.tar.gz) = 02432be1f6b56bab1d4b43e86e28ba495405d6f4015f2610f3376d56495ef74b
+SIZE (cp2k-cp2k-v2025.2_GH0.tar.gz) = 88095973
diff --git a/science/cp2k-data/pkg-plist b/science/cp2k-data/pkg-plist
index 3e641bb9296c..27d24338488a 100644
--- a/science/cp2k-data/pkg-plist
+++ b/science/cp2k-data/pkg-plist
@@ -1,6 +1,7 @@
 %%DATADIR%%/ALL_BASIS_SETS
 %%DATADIR%%/ALL_POTENTIALS
 %%DATADIR%%/AcPP1_POTENTIALS
+%%DATADIR%%/AcPP2_POTENTIALS
 %%DATADIR%%/Allegro/gra-water-deployed-neq060sp.pth
 %%DATADIR%%/Allegro/si-deployed-neq060dp.pth
 %%DATADIR%%/BASIS_ADMM
@@ -12,6 +13,7 @@
 %%DATADIR%%/BASIS_MINIX
 %%DATADIR%%/BASIS_MOLOPT
 %%DATADIR%%/BASIS_MOLOPT_AcPP1
+%%DATADIR%%/BASIS_MOLOPT_AcPP2
 %%DATADIR%%/BASIS_MOLOPT_LnPP1
 %%DATADIR%%/BASIS_MOLOPT_LnPP2
 %%DATADIR%%/BASIS_MOLOPT_PSI
@@ -139,7 +141,7 @@
 %%DATADIR%%/DFTB/scc/zns.spl
 %%DATADIR%%/DFTB/scc/znzn.spl
 %%DATADIR%%/DFTB/uff_table
-%%DATADIR%%/DeePMD/W.pb
+%%DATADIR%%/DeePMD/water_dpa2.pth
 %%DATADIR%%/ECP_POTENTIALS
 %%DATADIR%%/ECP_POTENTIALS_pob-TZVP-rev2
 %%DATADIR%%/EMSL_BASIS_SETS
@@ -185,6 +187,17 @@
 %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data
 %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data
 %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/input.nn
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/readme.md
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/scaling.data
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/weights.001.data
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/weights.002.data
+%%DATADIR%%/NNP/protH2OHelium-interaction-nnp/weights.008.data
+%%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/input.nn
+%%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/readme.md
+%%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/scaling.data
+%%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/weights.001.data
+%%DATADIR%%/NNP/protH2Ocluster-jctc2020-nnp/weights.008.data
 %%DATADIR%%/NequIP/water-deployed-neq060dp.pth
 %%DATADIR%%/NequIP/water-deployed-neq060sp.pth
 %%DATADIR%%/POTENTIAL
diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile
index f6b05741f098..46e7081d3302 100644
--- a/science/cp2k/Makefile
+++ b/science/cp2k/Makefile
@@ -1,7 +1,6 @@
 PORTNAME=	cp2k
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2025.1
-PORTREVISION=	2
+DISTVERSION=	2025.2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -61,5 +60,6 @@ do-test: install
 			./tests/do_regtest.py ${BUILD_WRKSRC}/bin ${EXE_VERSION}
 
 # build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
+# tests as of 2025.2: Summary: correct: 3009 / 3012; failed: 3; 141min
 
 .include <bsd.port.mk>
diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo
index e6c365e0e377..aee1bed85e63 100644
--- a/science/cp2k/distinfo
+++ b/science/cp2k/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1735886722
-SHA256 (cp2k-cp2k-v2025.1_GH0.tar.gz) = 9b58062b9aed51de06cb1248f5dbeab2741962f03eb72c4025b9d0533af1805e
-SIZE (cp2k-cp2k-v2025.1_GH0.tar.gz) = 87315415
+TIMESTAMP = 1753641251
+SHA256 (cp2k-cp2k-v2025.2_GH0.tar.gz) = 02432be1f6b56bab1d4b43e86e28ba495405d6f4015f2610f3376d56495ef74b
+SIZE (cp2k-cp2k-v2025.2_GH0.tar.gz) = 88095973
diff --git a/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake b/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake
index 1ec302774635..3b5407d20736 100644
--- a/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake
+++ b/science/cp2k/files/patch-cmake_CompilerConfiguration.cmake
@@ -1,11 +1,37 @@
---- cmake/CompilerConfiguration.cmake.orig	2024-09-04 05:25:49 UTC
+--- cmake/CompilerConfiguration.cmake.orig	2025-07-23 08:02:03 UTC
 +++ cmake/CompilerConfiguration.cmake
-@@ -35,7 +35,7 @@ add_compile_options(
- # https://github.com/cp2k/dbcsr/issues/261 eventually check compiler version
- # (similar to -h system_alloc)
- add_compile_options(
--  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-mtune=native;-ffree-line-length-512;-ffree-form;-std=f2008;-fimplicit-none;-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type;-Werror=conversion;-Werror=intrinsic-shadow;-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime;-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
-+  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-ffree-line-length-512;-ffree-form;-std=f2008;-fimplicit-none;-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type;-Werror=conversion;-Werror=intrinsic-shadow;-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime;-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
-   "$<$<AND:$<COMPILE_LANG_AND_ID:Fortran,GNU>,$<VERSION_GREATER_EQUAL:${CMAKE_Fortran_COMPILER_VERSION},11>>:-fallow-argument-mismatch>"
-   "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free -stand=f18 -fpp -heap-arrays>"
-   "$<$<COMPILE_LANG_AND_ID:Fortran,PGI>:-Mfreeform -Mextend -Mallocatable=03>"
+@@ -53,9 +53,9 @@ add_compile_options(
+ 
+ # Release
+ add_compile_options(
+-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
+-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
+-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
++  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-funroll-loops>"
++  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;-funroll-loops>"
++  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-funroll-loops>"
+ )
+ 
+ # Generic
+@@ -67,9 +67,9 @@ add_compile_options(
+ 
+ # Debug
+ add_compile_options(
+-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;-march=native;-mtune=native>"
+-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;-march=native;-mtune=native>"
+-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;-march=native;-mtune=native>"
++  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1>"
++  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1>"
++  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1>"
+ )
+ add_compile_options(
+   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak;-Werror=realloc-lhs>"
+@@ -100,7 +100,7 @@ add_compile_options(
+ 
+ # Address Sanitizer
+ add_compile_options(
+-  "$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;-march=native;-mtune=native;-funroll-loops>"
++  "$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;-funroll-loops>"
+ )
+ add_link_options("$<$<CONFIG:ASAN>:-fsanitize=address>")
+ 
diff --git a/science/cp2k/pkg-plist b/science/cp2k/pkg-plist
index b502f43f6bfb..bc47f0049444 100644
--- a/science/cp2k/pkg-plist
+++ b/science/cp2k/pkg-plist
@@ -6,12 +6,15 @@ bin/dumpdcd%%SUFFIX%%
 bin/graph%%SUFFIX%%
 bin/grid_miniapp%%SUFFIX%%
 bin/grid_unittest%%SUFFIX%%
+bin/gx_ac_unittest%%SUFFIX%%
 bin/libcp2k_unittest%%SUFFIX%%
 bin/memory_utilities_unittest%%SUFFIX%%
 bin/nequip_unittest%%SUFFIX%%
 bin/parallel_rng_types_unittest%%SUFFIX%%
 bin/xyz2dcd%%SUFFIX%%
 include/cp2k/libcp2k.h
+include/cp2k/mod_files/ace_nlist.mod
+include/cp2k/mod_files/ace_wrapper.mod
 include/cp2k/mod_files/admm_dm_methods.mod
 include/cp2k/mod_files/admm_dm_types.mod
 include/cp2k/mod_files/admm_methods.mod
@@ -59,6 +62,7 @@ include/cp2k/mod_files/arnoldi_data_methods.mod
 include/cp2k/mod_files/arnoldi_geev.mod
 include/cp2k/mod_files/arnoldi_methods.mod
 include/cp2k/mod_files/arnoldi_types.mod
+include/cp2k/mod_files/arnoldi_vector.mod
 include/cp2k/mod_files/atom.mod
 include/cp2k/mod_files/atom_admm_methods.mod
 include/cp2k/mod_files/atom_basis.mod
@@ -146,6 +150,7 @@ include/cp2k/mod_files/cp_control_types.mod
 include/cp2k/mod_files/cp_control_utils.mod
 include/cp2k/mod_files/cp_dbcsr_api.mod
 include/cp2k/mod_files/cp_dbcsr_cholesky.mod
+include/cp2k/mod_files/cp_dbcsr_contrib.mod
 include/cp2k/mod_files/cp_dbcsr_cp2k_link.mod
 include/cp2k/mod_files/cp_dbcsr_diag.mod
 include/cp2k/mod_files/cp_dbcsr_operations.mod
@@ -209,7 +214,6 @@ include/cp2k/mod_files/ct_types.mod
 include/cp2k/mod_files/cube_utils.mod
 include/cp2k/mod_files/d3_poly.mod
 include/cp2k/mod_files/damping_dipole_types.mod
-include/cp2k/mod_files/dbcsr_vector.mod
 include/cp2k/mod_files/dbm_api.mod
 include/cp2k/mod_files/dbm_tests.mod
 include/cp2k/mod_files/dbt_allocate_wrap.mod
@@ -354,6 +358,7 @@ include/cp2k/mod_files/generic_os_integrals.mod
 include/cp2k/mod_files/generic_shg_integrals.mod
 include/cp2k/mod_files/generic_shg_integrals_init.mod
 include/cp2k/mod_files/geo_opt.mod
+include/cp2k/mod_files/gfun.mod
 include/cp2k/mod_files/glbopt_callback.mod
 include/cp2k/mod_files/glbopt_history.mod
 include/cp2k/mod_files/glbopt_input.mod
@@ -370,6 +375,7 @@ include/cp2k/mod_files/gopt_param_types.mod
 include/cp2k/mod_files/graph_methods.mod
 include/cp2k/mod_files/graph_utils.mod
 include/cp2k/mod_files/graphcon.mod
+include/cp2k/mod_files/greenx_interface.mod
 include/cp2k/mod_files/grid_api.mod
 include/cp2k/mod_files/group_dist_types.mod
 include/cp2k/mod_files/grrm_utils.mod
@@ -380,6 +386,7 @@ include/cp2k/mod_files/gw_large_cell_gamma.mod
 include/cp2k/mod_files/gw_main.mod
 include/cp2k/mod_files/gw_small_cell_full_kp.mod
 include/cp2k/mod_files/gw_utils.mod
+include/cp2k/mod_files/hairy_probes.mod
 include/cp2k/mod_files/hartree_local_methods.mod
 include/cp2k/mod_files/hartree_local_types.mod
 include/cp2k/mod_files/hdf5_wrapper.mod
@@ -505,7 +512,6 @@ include/cp2k/mod_files/kpoint_methods.mod
 include/cp2k/mod_files/kpoint_transitional.mod
 include/cp2k/mod_files/kpoint_types.mod
 include/cp2k/mod_files/kpsym.mod
-include/cp2k/mod_files/lapack.mod
 include/cp2k/mod_files/lazy.mod
 include/cp2k/mod_files/lebedev.mod
 include/cp2k/mod_files/libcp2k.mod
@@ -533,6 +539,7 @@ include/cp2k/mod_files/lri_optimize_ri_basis.mod
 include/cp2k/mod_files/lri_optimize_ri_basis_types.mod
 include/cp2k/mod_files/ls_matrix_exp.mod
 include/cp2k/mod_files/machine.mod
+include/cp2k/mod_files/manybody_ace.mod
 include/cp2k/mod_files/manybody_allegro.mod
 include/cp2k/mod_files/manybody_deepmd.mod
 include/cp2k/mod_files/manybody_eam.mod
@@ -790,6 +797,8 @@ include/cp2k/mod_files/qs_2nd_kernel_ao.mod
 include/cp2k/mod_files/qs_active_space_methods.mod
 include/cp2k/mod_files/qs_active_space_types.mod
 include/cp2k/mod_files/qs_active_space_utils.mod
+include/cp2k/mod_files/qs_apt_fdiff_methods.mod
+include/cp2k/mod_files/qs_apt_fdiff_types.mod
 include/cp2k/mod_files/qs_atomic_block.mod
 include/cp2k/mod_files/qs_band_structure.mod
 include/cp2k/mod_files/qs_basis_gradient.mod
@@ -1001,10 +1010,6 @@ include/cp2k/mod_files/qs_tddfpt2_stda_utils.mod
 include/cp2k/mod_files/qs_tddfpt2_subgroups.mod
 include/cp2k/mod_files/qs_tddfpt2_types.mod
 include/cp2k/mod_files/qs_tddfpt2_utils.mod
-include/cp2k/mod_files/qs_tddfpt_eigensolver.mod
-include/cp2k/mod_files/qs_tddfpt_module.mod
-include/cp2k/mod_files/qs_tddfpt_types.mod
-include/cp2k/mod_files/qs_tddfpt_utils.mod
 include/cp2k/mod_files/qs_tensors.mod
 include/cp2k/mod_files/qs_tensors_types.mod
 include/cp2k/mod_files/qs_update_s_mstruct.mod
@@ -1027,6 +1032,8 @@ include/cp2k/mod_files/replica_types.mod
 include/cp2k/mod_files/response_solver.mod
 include/cp2k/mod_files/restraint.mod
 include/cp2k/mod_files/ri_environment_methods.mod
+include/cp2k/mod_files/rixs_methods.mod
+include/cp2k/mod_files/rixs_types.mod
 include/cp2k/mod_files/rmsd.mod
 include/cp2k/mod_files/routine_map.mod
 include/cp2k/mod_files/rpa_communication.mod
@@ -1135,6 +1142,9 @@ include/cp2k/mod_files/tamc_run.mod
 include/cp2k/mod_files/taper_types.mod
 include/cp2k/mod_files/task_list_methods.mod
 include/cp2k/mod_files/task_list_types.mod
+include/cp2k/mod_files/tblite_interface.mod
+include/cp2k/mod_files/tblite_ks_matrix.mod
+include/cp2k/mod_files/tblite_types.mod
 include/cp2k/mod_files/thermal_region_types.mod
 include/cp2k/mod_files/thermal_region_utils.mod
 include/cp2k/mod_files/thermostat_mapping.mod
@@ -1259,6 +1269,7 @@ include/cp2k/mod_files/xc_xbr_pbe_lda_hole_t_c_lr.mod
 include/cp2k/mod_files/xc_xlda_hole_t_c_lr.mod
 include/cp2k/mod_files/xc_xpbe_hole_t_c_lr.mod
 include/cp2k/mod_files/xc_xwpbe.mod
+include/cp2k/mod_files/xmgrace.mod
 include/cp2k/mod_files/xray_diffraction.mod
 include/cp2k/mod_files/xtb_coulomb.mod
 include/cp2k/mod_files/xtb_eeq.mod
@@ -1270,11 +1281,13 @@ include/cp2k/mod_files/xtb_ks_matrix.mod
 include/cp2k/mod_files/xtb_matrices.mod
 include/cp2k/mod_files/xtb_parameters.mod
 include/cp2k/mod_files/xtb_potentials.mod
+include/cp2k/mod_files/xtb_qresp.mod
 include/cp2k/mod_files/xtb_types.mod
 lib/cmake/cp2k/cp2kConfig.cmake
 lib/cmake/cp2k/cp2kConfigVersion.cmake
 lib/cmake/cp2k/cp2kTargets-%%CMAKE_BUILD_TYPE%%.cmake
 lib/cmake/cp2k/cp2kTargets.cmake
+lib/cmake/cp2k/modules/FindACE.cmake
 lib/cmake/cp2k/modules/FindArmpl.cmake
 lib/cmake/cp2k/modules/FindAtlas.cmake
 lib/cmake/cp2k/modules/FindBlas.cmake
@@ -1288,28 +1301,25 @@ lib/cmake/cp2k/modules/FindGenericBLAS.cmake
 lib/cmake/cp2k/modules/FindLapack.cmake
 lib/cmake/cp2k/modules/FindLibVDWXC.cmake
 lib/cmake/cp2k/modules/FindLibVORI.cmake
-lib/cmake/cp2k/modules/FindLibXC.cmake
 lib/cmake/cp2k/modules/FindLibXSMM.cmake
 lib/cmake/cp2k/modules/FindLibint2.cmake
 lib/cmake/cp2k/modules/FindMKL.cmake
-lib/cmake/cp2k/modules/FindMetis.cmake
 lib/cmake/cp2k/modules/FindNVHPCBlas.cmake
 lib/cmake/cp2k/modules/FindOpenBLAS.cmake
-lib/cmake/cp2k/modules/FindPEXSI.cmake
 lib/cmake/cp2k/modules/FindPlumed.cmake
-lib/cmake/cp2k/modules/FindPtscotch.cmake
-lib/cmake/cp2k/modules/FindQuip.cmake
 lib/cmake/cp2k/modules/FindSCALAPACK.cmake
 lib/cmake/cp2k/modules/FindSCI.cmake
-lib/cmake/cp2k/modules/FindSuperLU.cmake
+lib/cmake/cp2k/modules/FindTrexIO.cmake
+lib/cmake/cp2k/modules/Findlibsmeagol.cmake
 lib/cmake/cp2k/modules/Finducc.cmake
 lib/cmake/cp2k/modules/cp2k_utils.cmake
 lib/libcp2k.so
-lib/libcp2k.so.2025.1
+lib/libcp2k.so.2025.2
 libdata/pkgconfig/libcp2k.pc
 %%DATADIR%%/data/ALL_BASIS_SETS
 %%DATADIR%%/data/ALL_POTENTIALS
 %%DATADIR%%/data/AcPP1_POTENTIALS
+%%DATADIR%%/data/AcPP2_POTENTIALS
 %%DATADIR%%/data/Allegro/gra-water-deployed-neq060sp.pth
 %%DATADIR%%/data/Allegro/si-deployed-neq060dp.pth
 %%DATADIR%%/data/BASIS_ADMM
@@ -1321,6 +1331,7 @@ libdata/pkgconfig/libcp2k.pc
 %%DATADIR%%/data/BASIS_MINIX
 %%DATADIR%%/data/BASIS_MOLOPT
 %%DATADIR%%/data/BASIS_MOLOPT_AcPP1
+%%DATADIR%%/data/BASIS_MOLOPT_AcPP2
 %%DATADIR%%/data/BASIS_MOLOPT_LnPP1
 %%DATADIR%%/data/BASIS_MOLOPT_LnPP2
 %%DATADIR%%/data/BASIS_MOLOPT_PSI
@@ -1448,7 +1459,7 @@ libdata/pkgconfig/libcp2k.pc
 %%DATADIR%%/data/DFTB/scc/zns.spl
 %%DATADIR%%/data/DFTB/scc/znzn.spl
 %%DATADIR%%/data/DFTB/uff_table
-%%DATADIR%%/data/DeePMD/W.pb
+%%DATADIR%%/data/DeePMD/water_dpa2.pth
 %%DATADIR%%/data/ECP_POTENTIALS
 %%DATADIR%%/data/ECP_POTENTIALS_pob-TZVP-rev2
 %%DATADIR%%/data/EMSL_BASIS_SETS
@@ -1494,6 +1505,17 @@ libdata/pkgconfig/libcp2k.pc
 %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data
 %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data
 %%DATADIR%%/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/input.nn
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/readme.md
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/scaling.data
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.001.data
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.002.data
+%%DATADIR%%/data/NNP/protH2OHelium-interaction-nnp/weights.008.data
+%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/input.nn
+%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/readme.md
+%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/scaling.data
+%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/weights.001.data
+%%DATADIR%%/data/NNP/protH2Ocluster-jctc2020-nnp/weights.008.data
 %%DATADIR%%/data/NequIP/water-deployed-neq060dp.pth
 %%DATADIR%%/data/NequIP/water-deployed-neq060sp.pth
 %%DATADIR%%/data/POTENTIAL