diff --git a/ChangeLog b/ChangeLog index 2b40cddb..f73c4d20 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,13 @@ -Name -changes +-------------- +September 05, 2024 +Name: Shashikant Kumar +Changes: (doc/, tests/, cyclix/mlff, highT/mlff) +1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to cyclix, mlff, xc, highT +2. Renamed the Manual for cyclix, highT and mlff and also updated the citations within the manuals +3. Fixed some python version related bugs in SPARC_testing_script.py -------------- September 05, 2024 diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index 144d1d12..36f495cc 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -12,6 +12,7 @@ \item Symmetry-adaption for cyclic and/or helical symmetries. \item Linear-scaling Spectral Quadrature (SQ) method. \item Soft and transferable table of SPMS pseudopotentials. + \item On-the-fly machine-learned force field (MLFF) molecular dynamics (MD) simulations. \end{itemize} % Additional details regarding the formulation and implementation of SPARC can be found in the accompanying paper. Please direct any questions and report any bugs to Prof.~Phanish Suryanarayana. @@ -30,7 +31,7 @@ \item \textbf{Xin Jing}: Code infrastructure, Hybrid functionals, SOC \\ \item \textbf{Abhiraj Sharma}: Code infrastructure, k-points, PBE, Stress, Non-orthogonal, Relaxation, NLCC \\ \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\ - \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\ + \item \textbf{Shashikant Kumar}: Testing framework, NLCC, MLFF \\ \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ \item \textbf{Swarnava Ghosh}: Preliminary development \\ \item \textbf{Deepa Phanish}: Initial development @@ -54,20 +55,23 @@ \begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} If you publish work using/regarding SPARC, please cite some of the following articles, particularly those that are most relevant to your work: \begin{itemize} - \item General: \url{https://doi.org/10.1016/j.softx.2021.100709}, \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} + \item General: \url{https://doi.org/10.1016/j.simpa.2024.100649} (v2), \url{https://doi.org/10.1016/j.softx.2021.100709} (v1), \url{https://doi.org/10.1016/j.cpc.2016.09.020} (initial developments, isolated systems), \url{https://doi.org/10.1016/j.cpc.2017.02.019} (initial developments, extended systems) \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} - \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} + \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} - \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} - \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983} + \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020} (isolated systems), \url{https://doi.org/10.1016/j.cpc.2017.02.019} (extended systems) + \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029} (restarting), \url{https://doi.org/10.1016/j.cplett.2019.136983} (preconditioning) \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594} \item Cyclic and/or helical symmetry: \url{https://doi.org/10.1103/PhysRevB.103.035101}, - \url{https://doi.org/10.1103/PhysRevB.100.125143} + \url{https://doi.org/10.1103/PhysRevB.100.125143} (initial developments, extended systems), + \url{https://doi.org/10.1016/j.jmps.2016.08.007} (initial developments, isolated systems) \item O(N) Spectral Quadrature method: - \url{https://doi.org/10.1016/j.cpc.2015.11.005}, - \url{https://doi.org/10.1016/j.cplett.2013.08.035}, - \url{https://doi.org/10.1007/978-3-031-22340-2_12} + \url{https://doi.org/10.1016/j.cpc.2015.11.005} (initial implementation), + \url{https://doi.org/10.1016/j.cplett.2013.08.035} (formulation), + \url{https://doi.org/10.1007/978-3-031-22340-2_12} (detailed mathematical formulation) + \item On-the-fly MLFF: + \url{https://doi.org/10.1063/5.0180541}, \url{https://doi.org/10.1063/5.0204229} (SQ), \url{https://doi.org/10.48550/arXiv.2408.07554} (Cyclix), \url{https://doi.org/10.48550/arXiv.2407.15290} (internal energy) \end{itemize} \end{frame} diff --git a/doc/.LaTeX/cyclix/Introduction.tex b/doc/.LaTeX/cyclix/Introduction.tex index 054226b0..970de745 100644 --- a/doc/.LaTeX/cyclix/Introduction.tex +++ b/doc/.LaTeX/cyclix/Introduction.tex @@ -49,8 +49,8 @@ \begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} If you publish work using/regarding SPARC-cyclix, please cite the following article, in addition to SPARC citations: \begin{itemize} - \item \url{https://doi.org/10.1103/PhysRevB.103.035101} - \item Additional references for initial developments: \url{https://doi.org/10.1016/j.jmps.2016.08.007}, \url{https://doi.org/10.1103/PhysRevB.100.125143} + \item \url{https://doi.org/10.1103/PhysRevB.103.035101}, \url{https://doi.org/10.1103/PhysRevB.100.125143} (initial developments, extended systems), \url{https://doi.org/10.1016/j.jmps.2016.08.007} (initial developments, isolated systems) +% \item Additional references for initial developments: \url{https://doi.org/10.1016/j.jmps.2016.08.007}, \url{https://doi.org/10.1103/PhysRevB.100.125143} % \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} % \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} % \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} diff --git a/doc/.LaTeX/cyclix/Manual_cyclix.tex b/doc/.LaTeX/cyclix/cyclix_Manual.tex similarity index 100% rename from doc/.LaTeX/cyclix/Manual_cyclix.tex rename to doc/.LaTeX/cyclix/cyclix_Manual.tex diff --git a/doc/.LaTeX/highT/Introduction.tex b/doc/.LaTeX/highT/Introduction.tex index 4b5e3859..ae135bf5 100644 --- a/doc/.LaTeX/highT/Introduction.tex +++ b/doc/.LaTeX/highT/Introduction.tex @@ -33,11 +33,11 @@ \begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} If you publish work using/regarding SPARC-SQ, please cite the following articles, in addition to SPARC citations: \begin{itemize} - \item \url{https://doi.org/10.1016/j.cpc.2015.11.005}, - \url{https://doi.org/10.1016/j.cplett.2013.08.035}, - \url{https://doi.org/10.1007/978-3-031-22340-2_12}, - \url{https://doi.org/10.1063/5.0204229}, - \url{https://doi.org/10.48550/arXiv.2407.15290} + \item \url{https://doi.org/10.1016/j.cpc.2015.11.005} (initial implementation), + \url{https://doi.org/10.1016/j.cplett.2013.08.035} (formulation), + \url{https://doi.org/10.1007/978-3-031-22340-2_12} (detailed mathematical formulation), +% \url{https://doi.org/10.1063/5.0204229}, +% \url{https://doi.org/10.48550/arXiv.2407.15290} % \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} % \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} % \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} diff --git a/doc/.LaTeX/highT/Manual_highT.tex b/doc/.LaTeX/highT/highT_Manual.tex similarity index 100% rename from doc/.LaTeX/highT/Manual_highT.tex rename to doc/.LaTeX/highT/highT_Manual.tex diff --git a/doc/.LaTeX/mlff/Introduction.tex b/doc/.LaTeX/mlff/Introduction.tex index 1202a027..e3a25f50 100644 --- a/doc/.LaTeX/mlff/Introduction.tex +++ b/doc/.LaTeX/mlff/Introduction.tex @@ -23,7 +23,7 @@ \begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} If you publish work using/regarding MLFF in SPARC, please cite some of the following articles, particularly those that are most relevant to your work: \begin{itemize} - \item \url{https://doi.org/10.1063/5.0180541}, \url{https://doi.org/10.48550/arXiv.2408.07554} (Cyclix-DFT) + \item \url{https://doi.org/10.1063/5.0180541}, \url{https://doi.org/10.1063/5.0204229} (SQ), \url{https://doi.org/10.48550/arXiv.2408.07554} (Cyclix), \url{https://doi.org/10.48550/arXiv.2407.15290} (internal energy) \end{itemize} \end{frame} diff --git a/doc/.LaTeX/mlff/Manual_mlff.tex b/doc/.LaTeX/mlff/mlff_Manual.tex similarity index 100% rename from doc/.LaTeX/mlff/Manual_mlff.tex rename to doc/.LaTeX/mlff/mlff_Manual.tex diff --git a/doc/Manual.pdf b/doc/Manual.pdf index 7910a681..ad3cc1c8 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/doc/Manual_cyclix.pdf b/doc/cyclix_Manual.pdf similarity index 68% rename from doc/Manual_cyclix.pdf rename to doc/cyclix_Manual.pdf index 423599e4..91c06428 100644 Binary files a/doc/Manual_cyclix.pdf and 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a/src/highT/mlff_highT/internal_energy_model.c b/src/highT/mlff/internal_energy_model.c similarity index 100% rename from src/highT/mlff_highT/internal_energy_model.c rename to src/highT/mlff/internal_energy_model.c diff --git a/src/highT/mlff_highT/internal_energy_model.h b/src/highT/mlff/internal_energy_model.h similarity index 100% rename from src/highT/mlff_highT/internal_energy_model.h rename to src/highT/mlff/internal_energy_model.h diff --git a/src/makefile b/src/makefile index 5e21499b..5cfb9d1e 100644 --- a/src/makefile +++ b/src/makefile @@ -33,7 +33,7 @@ ENABLE_SIMD_COMPLEX = 1 # BLASROOT = /usr/lib64 # LDFLAGS += -L$(BLASROOT) -CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IhighT/include -Icyclix/include -Icyclix/cyclix_mlff -IhighT/mlff_highT -Imlff/ +CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IhighT/include -Icyclix/include -Icyclix/mlff -IhighT/mlff -Imlff/ LDLIBS = -lrt ifeq ($(USE_MKL), 1) @@ -102,7 +102,7 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o cyclix/cyclix_stress.o \ mlff/covariance_matrix.o mlff/regression.o mlff/spherical_harmonics.o mlff/soap_descriptor.o mlff/sparc_mlff_interface.o \ mlff/bessel_NR.o mlff/nrutils.o mlff/sparsification.o mlff/tools_mlff.o mlff/mlff_read_write.o \ - mlff/descriptor.o mlff/ddbp_tools.o highT/mlff_highT/internal_energy_model.o cyclix/cyclix_mlff/cyclix_mlff_tools.o \ + mlff/descriptor.o mlff/ddbp_tools.o highT/mlff/internal_energy_model.o cyclix/mlff/cyclix_mlff_tools.o \ mlff/hnl_soap.o LIBBASE = ../lib/sparc diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 8ade9f2b..05f9abad 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -14,7 +14,7 @@ # Other parameters to run the test (can be changed by the user) nprocs_tests = 24 # In default tests are run with 24 processors per node nnodes_tests = 2 # In default tests are run with 1 node -npbs = 6 # By default (number of script files the tests are distributed to) +npbs = 10 # By default (number of script files the tests are distributed to) launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) MPI_command = "srun" # MPI command to run the executable on the given cluster @@ -236,47 +236,47 @@ SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Au_wire_d3') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['wire', 'gga','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_vdWDF1') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('BaTiO3_vdWDF2') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('C_HSE_aux') -SYSTEMS["directory"].append("./xc_tests/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'HSE','gamma' 'nonorth','smear_fd','potmix']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_gamma_ortho_vdWDF1') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_kpt_nonOrtho_vdWDF2') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'nonorth', 'kpt','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('MoS2_surface_d3') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['surface', 'gga','d3','nonorth']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('NaCl_PBE0') -SYSTEMS["directory"].append("./xc_tests/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'PBE0','gamma' 'nonorth','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('O2_spin_HSE') -SYSTEMS["directory"].append("./xc_tests/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['molecule', 'spin', 'HSE', 'denmix', 'kerker', 'orth','smear_gauss']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ @@ -286,32 +286,32 @@ SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si2_kpt_PBE0') -SYSTEMS["directory"].append("./xc_tests/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'PBE0','kpt' 'nonorth','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_vdWDF1') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_vdWDF2') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si8_atom_geopt_d3') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss','d3']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si8_cell_geopt_d3') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('SnO_bulk_d3') -SYSTEMS["directory"].append("./xc_tests/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ @@ -347,117 +347,117 @@ ################################################################################################################ ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_scan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('BaTiO3_rscan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_r2scan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si4_kpt_scan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_rscan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si4_kpt_r2scan') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Fe2_spin_scan_gamma') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'nonorth', 'gamma','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_scan_kpt') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_rscan_kpt') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_r2scan_kpt') -SYSTEMS["directory"].append("./xc_tests/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_Al') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_B4C_MD') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','md_nvkg']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_BN') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'gga']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_H') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_MgSiO3_valgrind') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','memcheck']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_O8') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_Si8') -SYSTEMS["directory"].append("./highT_tests/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('WSe2_cyclix') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('HfSe2_cyclix') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('FeCl2_cyclix_spin') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','spin']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('NiCl2_cyclix_spin') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','spin']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('WS2_cyclix_SOC') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','SOC']) SYSTEMS["Tols"].append([tols["E_tol"], 2e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('MoS2_cyclix_SOC') -SYSTEMS["directory"].append("./cyclix_tests/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','SOC']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## @@ -476,39 +476,39 @@ SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear','spin']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('CdS_bandstruct') -SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth', 'smear_fd', 'bandstruct']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +# SYSTEMS["systemname"].append('CdS_bandstruct') +# SYSTEMS["directory"].append("./") +# SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth', 'smear_fd', 'bandstruct']) +# SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag1') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag21') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff21', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag22') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff22', 'md_nvkg']) SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('C_sqmlff') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'highT', 'lda', 'orth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_NPTNH_mlff') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt']) -SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +SYSTEMS["Tols"].append([1e-5, 5e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlff_nonorth') -SYSTEMS["directory"].append("./mlff_tests/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## @@ -924,13 +924,13 @@ def ReadOutFile(filepath, isMD, geopt_typ, isSpin): pres_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b', lines) pressure.append(float(pres_temp[0])) if re.findall(r"BC",lines) == ['BC']: - if lines == ['BC: P P P']: + if lines == 'BC: P P P': stressDim = 3 - if lines == ['BC: P P D'] or lines == ['BC: D P P'] or lines == ['BC: P D P']: + if lines == 'BC: P P D' or lines == 'BC: D P P' or lines == 'BC: P D P': stressDim = 2 - if lines == ['BC: P D D'] or lines == ['BC: D D P'] or lines == ['BC: D P D']: + if lines == 'BC: P D D' or lines == 'BC: D D P' or lines == 'BC: D P D' or lines == 'BC: D C P' or lines == 'BC: D C H': stressDim = 1 - if lines == ['BC: D D D']: + if lines == 'BC: D D D': stressDim = 0 if isSpin == True: if isMD == True: @@ -2669,7 +2669,7 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): ################### Printing ############################################################# f_report = open("Report.txt",'w') f_report.write("*************************************************************************** \n") - f_report.write("* TEST REPORT (Version 11 August 2024) *\n* Date: "+date_time+" * \n") + f_report.write("* TEST REPORT (Version 19 August 2024) *\n* Date: "+date_time+" * \n") f_report.write("*************************************************************************** \n") f_report.write("Tests Passed: "+str(passtests)+"/"+str(passtests+failtests)+"\n") f_report.write("Tests Failed: "+str(failtests)+"/"+str(passtests+failtests)+"\n") diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.inpt b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.inpt similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.inpt rename to tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.inpt diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.ion b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.ion similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.ion rename to tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.ion diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout rename to tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout diff --git a/tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic similarity index 100% rename from tests/cyclix_tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic rename to tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic diff --git a/tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.inpt b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.inpt similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.inpt rename to tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.inpt diff --git a/tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.ion b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.ion similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.ion rename to tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.ion diff --git a/tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout rename to tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout diff --git a/tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic rename to tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic diff --git a/tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.inpt similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt rename to tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.inpt diff --git a/tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.ion b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.ion similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.ion rename to tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.ion diff --git a/tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout rename to tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout diff --git a/tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic similarity index 100% rename from tests/cyclix_tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic rename to tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/Mo_fr.psp8 b/tests/cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/Mo_fr.psp8 rename to tests/cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/S_fr.psp8 b/tests/cyclix/MoS2_cyclix_SOC/S_fr.psp8 similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/S_fr.psp8 rename to tests/cyclix/MoS2_cyclix_SOC/S_fr.psp8 diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt rename to tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.ion b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.ion similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.ion rename to tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.ion diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout rename to tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic rename to tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.inpt b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.inpt similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.inpt rename to tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.inpt diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion similarity index 100% rename from tests/cyclix_tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion rename to tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion diff --git a/tests/cyclix_tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout similarity index 100% rename from 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tests/highT_tests/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.ion rename to tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.ion diff --git a/tests/highT_tests/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout similarity index 100% rename from tests/highT_tests/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout rename to tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout diff --git a/tests/highT_tests/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refstatic b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refstatic similarity index 100% rename from tests/highT_tests/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refstatic rename to tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refstatic diff --git a/tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt similarity index 100% rename from tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt rename to tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt diff --git a/tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.ion b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.ion similarity index 100% rename from tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.ion rename to tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.ion diff --git a/tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout similarity index 100% rename from tests/highT_tests/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout rename to 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a/tests/highT_tests/highT_O8/high_accuracy/highT_O8.refout b/tests/highT/highT_O8/high_accuracy/highT_O8.refout similarity index 100% rename from tests/highT_tests/highT_O8/high_accuracy/highT_O8.refout rename to tests/highT/highT_O8/high_accuracy/highT_O8.refout diff --git a/tests/highT_tests/highT_O8/high_accuracy/highT_O8.refstatic b/tests/highT/highT_O8/high_accuracy/highT_O8.refstatic similarity index 100% rename from tests/highT_tests/highT_O8/high_accuracy/highT_O8.refstatic rename to tests/highT/highT_O8/high_accuracy/highT_O8.refstatic diff --git a/tests/highT_tests/highT_O8/standard/highT_O8.inpt b/tests/highT/highT_O8/standard/highT_O8.inpt similarity index 100% rename from tests/highT_tests/highT_O8/standard/highT_O8.inpt rename to tests/highT/highT_O8/standard/highT_O8.inpt diff --git a/tests/highT_tests/highT_O8/standard/highT_O8.ion b/tests/highT/highT_O8/standard/highT_O8.ion similarity index 100% rename from tests/highT_tests/highT_O8/standard/highT_O8.ion rename to tests/highT/highT_O8/standard/highT_O8.ion diff --git a/tests/highT_tests/highT_O8/standard/highT_O8.refout b/tests/highT/highT_O8/standard/highT_O8.refout similarity index 100% rename from tests/highT_tests/highT_O8/standard/highT_O8.refout rename to tests/highT/highT_O8/standard/highT_O8.refout diff --git a/tests/highT_tests/highT_O8/standard/highT_O8.refstatic b/tests/highT/highT_O8/standard/highT_O8.refstatic similarity index 100% rename from tests/highT_tests/highT_O8/standard/highT_O8.refstatic rename to tests/highT/highT_O8/standard/highT_O8.refstatic diff --git a/tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.inpt b/tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt similarity index 100% rename from tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.inpt rename to tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt diff --git a/tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.ion b/tests/highT/highT_Si8/high_accuracy/highT_Si8.ion similarity index 100% rename from tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.ion rename to tests/highT/highT_Si8/high_accuracy/highT_Si8.ion diff --git a/tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.refout b/tests/highT/highT_Si8/high_accuracy/highT_Si8.refout similarity index 100% rename from tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.refout rename to tests/highT/highT_Si8/high_accuracy/highT_Si8.refout diff --git a/tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.refstatic b/tests/highT/highT_Si8/high_accuracy/highT_Si8.refstatic similarity index 100% rename from tests/highT_tests/highT_Si8/high_accuracy/highT_Si8.refstatic rename to tests/highT/highT_Si8/high_accuracy/highT_Si8.refstatic diff --git a/tests/highT_tests/highT_Si8/standard/highT_Si8.inpt b/tests/highT/highT_Si8/standard/highT_Si8.inpt similarity index 100% rename from tests/highT_tests/highT_Si8/standard/highT_Si8.inpt rename to tests/highT/highT_Si8/standard/highT_Si8.inpt diff --git a/tests/highT_tests/highT_Si8/standard/highT_Si8.ion b/tests/highT/highT_Si8/standard/highT_Si8.ion similarity index 100% rename from tests/highT_tests/highT_Si8/standard/highT_Si8.ion rename to tests/highT/highT_Si8/standard/highT_Si8.ion diff --git a/tests/highT_tests/highT_Si8/standard/highT_Si8.refout b/tests/highT/highT_Si8/standard/highT_Si8.refout similarity index 100% rename from tests/highT_tests/highT_Si8/standard/highT_Si8.refout rename to tests/highT/highT_Si8/standard/highT_Si8.refout diff --git a/tests/highT_tests/highT_Si8/standard/highT_Si8.refstatic b/tests/highT/highT_Si8/standard/highT_Si8.refstatic similarity index 100% rename from tests/highT_tests/highT_Si8/standard/highT_Si8.refstatic rename to tests/highT/highT_Si8/standard/highT_Si8.refstatic diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt b/tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt similarity index 90% rename from tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt rename to tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt index f26cf4d8..e53a887a 100644 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt +++ b/tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt @@ -29,7 +29,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion b/tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion similarity index 100% rename from tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion rename to tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refaimd b/tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refaimd rename to tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refaimd diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refout b/tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refout similarity index 100% rename from tests/mlff_tests/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refout rename to tests/mlff/AlSi_NPTNH_mlff/high_accuracy/AlSi_NPTNH_mlff.refout diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt similarity index 90% rename from tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt rename to tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt index f597cb1f..d1b698c8 100644 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt +++ b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion similarity index 100% rename from tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion rename to tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion diff --git a/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd new file mode 100644 index 00000000..d435b194 --- /dev/null +++ b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd @@ -0,0 +1,3579 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_CELL: lengths of three lattice vectors. Unit = Bohr +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 7.51 +:TWIST: 0 +:TEL: 1500 +:TIO: 1500 +:TEN: -2.5415703160E+00 +:KEN: 7.0593507769E-03 +:KENIG: 7.1253260178E-03 +:FEN: -2.5486296667E+00 +:UEN: -2.5475663232E+00 +:TSEN: -1.0633434992E-03 +:NPT_NH_HAMIL: 0.0000000000E+00 +:R: + 2.2822818866E+01 2.2734443345E+01 3.0380970440E-04 + 3.8109762948E+00 3.6094563473E+00 5.7570347063E-02 + 2.2922455175E+01 4.1201839649E+00 3.8601671593E+00 + 3.9635888799E+00 4.3454991809E+00 7.5225810306E+00 + 4.3730542634E-02 3.6724269688E+00 1.1543584198E+01 + 4.0857581309E+00 2.2746946253E+01 1.1065438921E+01 + 3.6326989813E-01 2.2818650850E+01 1.5638274719E+01 + 3.9790171555E+00 3.6523395671E+00 1.5343670180E+01 + 4.2401611489E+00 2.2577621755E+01 1.9018192309E+01 + 2.2745250134E+01 7.6215795643E+00 8.5730391319E-03 + 3.9834951752E+00 1.1719615960E+01 1.0717915841E-01 + 3.3301116409E-01 1.1526703464E+01 3.8073950428E+00 + 3.8091833590E+00 7.8143831900E+00 3.6256849391E+00 + 1.5382761831E-01 8.0800716323E+00 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-1.3754459238E-02 -6.0412148076E-03 + -2.8817169455E-02 -1.9278374241E-02 1.3211361779E-02 + -4.4551266918E-03 -5.2853986195E-03 1.1627766575E-02 + 2.2710018699E-02 -7.6972104344E-04 -5.8127641222E-03 + -2.0812052876E-02 -3.3828623752E-02 1.7970634679E-03 + -3.2631120752E-03 1.3598480434E-02 -2.4762483508E-02 + -5.4318381689E-03 6.9538961384E-03 -1.2938927639E-03 + -1.3629386576E-02 -2.6072462296E-02 9.8980951610E-03 + 1.6098792401E-02 -1.4190784755E-03 1.8222799688E-02 + -1.1526521573E-02 5.1046909593E-03 2.4346797394E-02 + 9.1955739396E-06 8.1648472746E-03 1.3913802010E-02 + 1.3578503537E-02 9.4933585302E-03 -1.1696955078E-02 + 2.4856583217E-02 -8.1930387362E-03 -1.4002133176E-03 + 1.7293872539E-02 -1.4942841727E-02 -1.0777772543E-02 + 4.4987747681E-02 3.9781223146E-02 2.1065196935E-03 + -5.9390150583E-03 2.2386672029E-03 6.4158297920E-04 + -4.7981588993E-03 -3.7715529214E-03 -1.0627779024E-02 + -8.8077870932E-03 1.0198219668E-03 -1.7459789092E-03 + 1.6375408730E-02 -5.2556776318E-03 -5.0841893313E-03 + 9.4730674397E-03 -8.4946540236E-03 -1.2506359985E-03 +:CELL: 2.2326637666E+01 2.2326637666E+01 2.2326637666E+01 +:STRIO: + -1.7029151137E+00 2.1525445310E-01 -2.1234717654E-01 + 2.1525445310E-01 -1.5380575422E+00 -7.8144407370E-02 + -2.1234717654E-01 -7.8144407370E-02 -1.4535694127E+00 +:STRESS: + -9.8354530710E+00 -5.3561953021E-01 4.4306986671E-01 + -5.3561953021E-01 -1.0212031512E+01 8.6855581396E-02 + 4.4306986671E-01 8.6855581396E-02 -9.8402151070E+00 +:PRESIO: 1.5648473562E+00 +:PRES: 9.9625665633E+00 +:PRESIG: 1.6302681422E+00 +:MIND: +Al - Al: 4.4635049640E+00 +Si - Si: 5.0543096173E+00 +Al - Si: 4.1599458063E+00 diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout similarity index 64% rename from tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout rename to tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout index 3d36edfb..58c7734c 100644 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout +++ b/tests/mlff/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 16, 2024) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Sep 2 02:15:43 2024 * +* Start time: Sun Aug 11 20:08:20 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -60,6 +60,8 @@ NUM_CHEFSI: 1 FIX_RAND: 0 MLFF_FLAG: 1 MLFF_INITIAL_STEPS_TRAIN: 3 +MLFF_IF_ATOM_DATA_AVAILABLE: 0 +MLFF_DESCRIPTOR_TYPE: 0 MLFF_PRINT_FLAG: 1 MLFF_PRESSURE_TRAIN_FLAG: 0 MLFF_INTERNAL_ENERGY_FLAG: 0 @@ -70,6 +72,7 @@ MLFF_MAX_STR_STORE: 500 MLFF_MAX_CONFIG_STORE: 5000 MLFF_RCUT_SOAP: 10.000000 MLFF_SIGMA_ATOM_SOAP: 1.000000 +MLFF_KERNEL_TYPE: 0 MLFF_REGUL_MIN: 1.00E-10 MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 @@ -133,21 +136,21 @@ Estimated memory per processor : 17.73 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5416687773E+00 1.258E-01 0.860 -2 -2.5467039430E+00 8.999E-02 0.217 -3 -2.5479478150E+00 3.916E-02 0.231 -4 -2.5483000760E+00 1.220E-02 0.229 -5 -2.5484836898E+00 8.210E-03 0.215 -6 -2.5485577305E+00 3.385E-03 0.213 -7 -2.5485948241E+00 2.793E-03 0.220 -8 -2.5486125828E+00 1.930E-03 0.213 +1 -2.5416687773E+00 1.258E-01 0.867 +2 -2.5467039430E+00 8.999E-02 0.220 +3 -2.5479478150E+00 3.916E-02 0.233 +4 -2.5483000760E+00 1.220E-02 0.226 +5 -2.5484836898E+00 8.210E-03 0.216 +6 -2.5485577305E+00 3.385E-03 0.214 +7 -2.5485948241E+00 2.793E-03 0.212 +8 -2.5486125828E+00 1.930E-03 0.217 9 -2.5486210663E+00 9.927E-04 0.212 10 -2.5486253589E+00 3.399E-04 0.213 -11 -2.5486275236E+00 4.864E-04 0.210 -12 -2.5486285415E+00 4.127E-04 0.212 -13 -2.5486293820E+00 6.983E-04 0.215 -14 -2.5486297813E+00 7.739E-04 0.222 -15 -2.5486296667E+00 2.688E-04 0.212 +11 -2.5486275236E+00 4.864E-04 0.211 +12 -2.5486285415E+00 4.127E-04 0.210 +13 -2.5486293820E+00 6.983E-04 0.235 +14 -2.5486297813E+00 7.739E-04 0.231 +15 -2.5486296667E+00 2.688E-04 0.214 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -161,15 +164,15 @@ Self and correction energy : -3.9028819049E+02 (Ha) Fermi level : 1.9725246359E-01 (Ha) RMS force : 9.1177970480E-03 (Ha/Bohr) Maximum force : 2.1957565068E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -1.7117718834E-01 (GPa) -Maximum stress : 5.0995287060E-01 (GPa) -Time for stress calculation : 0.104 (sec) -MD step time : 7.464 (sec) +Time for force calculation : 0.052 (sec) +Pressure : -1.7117718833E-01 (GPa) +Maximum stress : 5.0995287058E-01 (GPa) +Time for stress calculation : 0.101 (sec) +MD step time : 7.515 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.7496745962715 22.7496745962715 22.7496745962715 +CELL: 22.7496745962721 22.7496745962721 22.7496745962721 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -180,13 +183,13 @@ Mesh spacing : 0.541659 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.5491285803E+00 4.471E-02 0.225 -2 -2.5487328421E+00 2.874E-02 0.217 -3 -2.5485306337E+00 8.630E-03 0.216 -4 -2.5485177530E+00 3.863E-03 0.214 -5 -2.5485159826E+00 2.109E-03 0.215 +2 -2.5487328421E+00 2.874E-02 0.218 +3 -2.5485306337E+00 8.630E-03 0.217 +4 -2.5485177530E+00 3.863E-03 0.215 +5 -2.5485159826E+00 2.109E-03 0.214 6 -2.5485156838E+00 8.018E-04 0.213 7 -2.5485154441E+00 4.432E-04 0.213 -8 -2.5485157134E+00 1.831E-04 0.212 +8 -2.5485157134E+00 1.831E-04 0.213 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -200,15 +203,15 @@ Self and correction energy : -3.9028847732E+02 (Ha) Fermi level : 2.0526641054E-01 (Ha) RMS force : 1.0178888649E-02 (Ha/Bohr) Maximum force : 2.4389662382E-02 (Ha/Bohr) -Time for force calculation : 0.057 (sec) -Pressure : 1.9085222977E+00 (GPa) +Time for force calculation : 0.059 (sec) +Pressure : 1.9085222978E+00 (GPa) Maximum stress : 2.3588104774E+00 (GPa) -Time for stress calculation : 0.118 (sec) -MD step time : 2.217 (sec) +Time for stress calculation : 0.114 (sec) +MD step time : 2.212 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.3267637944554 22.3267637944554 22.3267637944554 +CELL: 22.3267637944571 22.3267637944571 22.3267637944571 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -219,13 +222,13 @@ Mesh spacing : 0.53159 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.5481985978E+00 5.073E-02 0.227 -2 -2.5477804780E+00 3.339E-02 0.218 -3 -2.5475617119E+00 1.082E-02 0.216 -4 -2.5475441809E+00 4.168E-03 0.214 -5 -2.5475415489E+00 2.347E-03 0.214 -6 -2.5475410998E+00 8.580E-04 0.213 -7 -2.5475401849E+00 5.121E-04 0.212 -8 -2.5475404669E+00 1.727E-04 0.212 +2 -2.5477804780E+00 3.339E-02 0.221 +3 -2.5475617119E+00 1.082E-02 0.217 +4 -2.5475441809E+00 4.168E-03 0.216 +5 -2.5475415489E+00 2.347E-03 0.216 +6 -2.5475410998E+00 8.580E-04 0.215 +7 -2.5475401849E+00 5.121E-04 0.213 +8 -2.5475404669E+00 1.727E-04 0.213 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -239,15 +242,15 @@ Self and correction energy : -3.9028880936E+02 (Ha) Fermi level : 2.2287980663E-01 (Ha) RMS force : 1.3207507612E-02 (Ha/Bohr) Maximum force : 3.2430197329E-02 (Ha/Bohr) -Time for force calculation : 0.068 (sec) +Time for force calculation : 0.072 (sec) Pressure : 7.3232699196E+00 (GPa) Maximum stress : 7.8456163639E+00 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 2.383 (sec) +Time for stress calculation : 0.141 (sec) +MD step time : 2.395 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.0775334850003 22.0775334850003 22.0775334850003 +CELL: 22.077533485003 22.077533485003 22.077533485003 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -257,205 +260,205 @@ Mesh spacing : 0.525656 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5462688897E+00 8.658E-03 0.222 -2 -2.5462780913E+00 6.020E-03 0.217 -3 -2.5462774470E+00 1.839E-03 0.216 -4 -2.5462770570E+00 7.056E-04 0.221 -5 -2.5462775211E+00 3.736E-04 0.214 -6 -2.5462773375E+00 9.590E-05 0.211 -Total number of SCF: 6 +1 -2.5462626897E+00 6.338E-03 0.224 +2 -2.5462751689E+00 4.278E-03 0.216 +3 -2.5462772706E+00 1.489E-03 0.217 +4 -2.5462774266E+00 5.073E-04 0.215 +5 -2.5462770951E+00 2.130E-04 0.214 +Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5462773375E+00 (Ha/atom) -Total free energy : -2.7499795245E+02 (Ha) -Band structure energy : 1.6780694036E+01 (Ha) -Exchange correlation energy : -1.2672261686E+02 (Ha) +Free energy per atom : -2.5462770951E+00 (Ha/atom) +Total free energy : -2.7499792627E+02 (Ha) +Band structure energy : 1.6779969399E+01 (Ha) +Exchange correlation energy : -1.2672188617E+02 (Ha) Self and correction energy : -3.9028878323E+02 (Ha) --Entropy*kb*T : -1.1496560408E-01 (Ha) -Fermi level : 2.3349424460E-01 (Ha) -RMS force : 1.6177697775E-02 (Ha/Bohr) -Maximum force : 4.1970609603E-02 (Ha/Bohr) -Time for force calculation : 0.069 (sec) -Pressure : 1.1359466305E+01 (GPa) -Maximum stress : 1.1923094052E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 3.123 (sec) +-Entropy*kb*T : -1.1496917604E-01 (Ha) +Fermi level : 2.3349268108E-01 (Ha) +RMS force : 1.6208869210E-02 (Ha/Bohr) +Maximum force : 4.2001023097E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.1362404217E+01 (GPa) +Maximum stress : 1.1926142662E+01 (GPa) +Time for stress calculation : 0.143 (sec) +MD step time : 2.898 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.2551360535341 22.2551360535341 22.2551360535341 +CELL: 22.2553303685507 22.2553303685507 22.2553303685507 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.529884 (Bohr) +Mesh spacing : 0.529889 (Bohr) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -2.5467416813E+00 (Ha/atom) -Total free energy : -2.7504810158E+02 (Ha) -RMS force : 1.6301628473E-02 (Ha/Bohr) -Maximum force : 4.1807009873E-02 (Ha/Bohr) -Pressure : 7.9852810029E+00 (GPa) -Maximum stress : 8.3619670467E+00 (GPa) -MD step time : 0.255 (sec) +Free energy per atom : -2.5467423847E+00 (Ha/atom) +Total free energy : -2.7504817754E+02 (Ha) +RMS force : 1.6318325471E-02 (Ha/Bohr) +Maximum force : 4.1852884878E-02 (Ha/Bohr) +Pressure : 7.9885731570E+00 (GPa) +Maximum stress : 8.3652947100E+00 (GPa) +MD step time : 0.252 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.6407986765177 22.6407986765177 22.6407986765177 +CELL: 22.6414355778798 22.6414355778798 22.6414355778798 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.539067 (Bohr) +Mesh spacing : 0.539082 (Bohr) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5474504154E+00 1.594E-02 0.219 -2 -2.5474817205E+00 1.213E-02 0.216 -3 -2.5474772757E+00 3.575E-03 0.219 -4 -2.5474754931E+00 2.199E-03 0.215 -5 -2.5474757254E+00 9.519E-04 0.215 -6 -2.5474757013E+00 5.218E-04 0.212 -7 -2.5474755933E+00 2.444E-04 0.211 +1 -2.5474709348E+00 1.963E-02 0.224 +2 -2.5474929575E+00 1.473E-02 0.220 +3 -2.5474787823E+00 3.521E-03 0.216 +4 -2.5474771250E+00 2.327E-03 0.220 +5 -2.5474768756E+00 9.671E-04 0.211 +6 -2.5474769763E+00 5.168E-04 0.212 +7 -2.5474768931E+00 2.809E-04 0.213 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5474755933E+00 (Ha/atom) -Total free energy : -2.7512736407E+02 (Ha) -Band structure energy : 1.1694495585E+01 (Ha) -Exchange correlation energy : -1.2450002853E+02 (Ha) -Self and correction energy : -3.9028853171E+02 (Ha) --Entropy*kb*T : -1.1004545224E-01 (Ha) -Fermi level : 2.0881015611E-01 (Ha) -RMS force : 1.5409969108E-02 (Ha/Bohr) -Maximum force : 4.1371533337E-02 (Ha/Bohr) -Time for force calculation : 0.059 (sec) -Pressure : 3.9476831150E+00 (GPa) -Maximum stress : 4.4172062834E+00 (GPa) -Time for stress calculation : 0.123 (sec) -MD step time : 3.266 (sec) +Free energy per atom : -2.5474768931E+00 (Ha/atom) +Total free energy : -2.7512750446E+02 (Ha) +Band structure energy : 1.1689246048E+01 (Ha) +Exchange correlation energy : -1.2449742165E+02 (Ha) +Self and correction energy : -3.9028853146E+02 (Ha) +-Entropy*kb*T : -1.1003877499E-01 (Ha) +Fermi level : 2.0878385196E-01 (Ha) +RMS force : 1.5400559457E-02 (Ha/Bohr) +Maximum force : 4.1304799403E-02 (Ha/Bohr) +Time for force calculation : 0.063 (sec) +Pressure : 3.9394058005E+00 (GPa) +Maximum stress : 4.4089557793E+00 (GPa) +Time for stress calculation : 0.121 (sec) +MD step time : 3.290 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.9649414079444 22.9649414079444 22.9649414079444 +CELL: 22.9654283534954 22.9654283534954 22.9654283534954 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.546784 (Bohr) +Mesh spacing : 0.546796 (Bohr) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -2.5476031399E+00 (Ha/atom) -Total free energy : -2.7514113911E+02 (Ha) -RMS force : 1.4520974314E-02 (Ha/Bohr) -Maximum force : 3.8352254907E-02 (Ha/Bohr) -Pressure : 1.3497597245E+00 (GPa) -Maximum stress : 1.6083865163E+00 (GPa) -MD step time : 0.249 (sec) +Free energy per atom : -2.5476031887E+00 (Ha/atom) +Total free energy : -2.7514114438E+02 (Ha) +RMS force : 1.4514810272E-02 (Ha/Bohr) +Maximum force : 3.8347860336E-02 (Ha/Bohr) +Pressure : 1.3386514152E+00 (GPa) +Maximum stress : 1.5968989900E+00 (GPa) +MD step time : 0.246 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 23.0222412042324 23.0222412042324 23.0222412042324 +CELL: 23.0216632494518 23.0216632494518 23.0216632494518 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.548149 (Bohr) +Mesh spacing : 0.548135 (Bohr) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5471334128E+00 1.335E-02 0.218 -2 -2.5471577919E+00 1.020E-02 0.213 -3 -2.5471568270E+00 3.023E-03 0.211 -4 -2.5471556148E+00 1.794E-03 0.211 -5 -2.5471558257E+00 7.655E-04 0.246 -6 -2.5471556258E+00 4.103E-04 0.210 -7 -2.5471556437E+00 2.116E-04 0.209 -Total number of SCF: 7 +1 -2.5472100011E+00 2.831E-02 0.224 +2 -2.5471879365E+00 2.094E-02 0.217 +3 -2.5471643918E+00 5.989E-03 0.215 +4 -2.5471563164E+00 3.102E-03 0.213 +5 -2.5471561305E+00 1.358E-03 0.227 +6 -2.5471558488E+00 6.957E-04 0.212 +7 -2.5471556945E+00 3.576E-04 0.211 +8 -2.5471558814E+00 1.865E-04 0.209 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5471556437E+00 (Ha/atom) -Total free energy : -2.7509280952E+02 (Ha) -Band structure energy : 8.3667175221E+00 (Ha) -Exchange correlation energy : -1.2313498085E+02 (Ha) -Self and correction energy : -3.9028828649E+02 (Ha) --Entropy*kb*T : -1.0576594437E-01 (Ha) -Fermi level : 1.9263139037E-01 (Ha) -RMS force : 1.5999326355E-02 (Ha/Bohr) -Maximum force : 4.0474972986E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 4.7985072619E-01 (GPa) -Maximum stress : 8.1393335288E-01 (GPa) -Time for stress calculation : 0.124 (sec) -MD step time : 3.277 (sec) +Free energy per atom : -2.5471558814E+00 (Ha/atom) +Total free energy : -2.7509283520E+02 (Ha) +Band structure energy : 8.3719483278E+00 (Ha) +Exchange correlation energy : -1.2313777036E+02 (Ha) +Self and correction energy : -3.9028828722E+02 (Ha) +-Entropy*kb*T : -1.0581526129E-01 (Ha) +Fermi level : 1.9265914305E-01 (Ha) +RMS force : 1.6019539747E-02 (Ha/Bohr) +Maximum force : 4.0518284144E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : 4.8551922380E-01 (GPa) +Maximum stress : 8.1899689371E-01 (GPa) +Time for stress calculation : 0.123 (sec) +MD step time : 3.481 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.7203345563922 22.7203345563922 22.7203345563922 +CELL: 22.7190885461575 22.7190885461575 22.7190885461575 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.54096 (Bohr) +Mesh spacing : 0.540931 (Bohr) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -2.5464183566E+00 (Ha/atom) -Total free energy : -2.7501318251E+02 (Ha) -RMS force : 1.9763209068E-02 (Ha/Bohr) -Maximum force : 5.1327419810E-02 (Ha/Bohr) -Pressure : 4.1243645555E+00 (GPa) -Maximum stress : 4.5307660803E+00 (GPa) -MD step time : 0.250 (sec) +Free energy per atom : -2.5464158037E+00 (Ha/atom) +Total free energy : -2.7501290680E+02 (Ha) +RMS force : 1.9785018322E-02 (Ha/Bohr) +Maximum force : 5.1382042079E-02 (Ha/Bohr) +Pressure : 4.1379571429E+00 (GPa) +Maximum stress : 4.5441951587E+00 (GPa) +MD step time : 0.249 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.3275397848164 22.3275397848164 22.3275397848164 +CELL: 22.3266376664151 22.3266376664151 22.3266376664151 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.531608 (Bohr) +Mesh spacing : 0.531587 (Bohr) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5445258062E+00 2.315E-02 0.222 -2 -2.5445584006E+00 1.598E-02 0.217 -3 -2.5445279359E+00 4.353E-03 0.217 -4 -2.5445269127E+00 2.120E-03 0.216 -5 -2.5445269122E+00 9.746E-04 0.214 -6 -2.5445265283E+00 3.131E-04 0.223 -7 -2.5445268180E+00 1.955E-04 0.213 +1 -2.5445653286E+00 3.115E-02 0.224 +2 -2.5445723532E+00 2.174E-02 0.218 +3 -2.5445244472E+00 4.869E-03 0.216 +4 -2.5445237881E+00 2.479E-03 0.216 +5 -2.5445236961E+00 9.064E-04 0.214 +6 -2.5445233806E+00 3.483E-04 0.213 +7 -2.5445235504E+00 1.962E-04 0.213 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5445268180E+00 (Ha/atom) -Total free energy : -2.7480889635E+02 (Ha) -Band structure energy : 1.4038381593E+01 (Ha) -Exchange correlation energy : -1.2596306963E+02 (Ha) -Self and correction energy : -3.9028860395E+02 (Ha) --Entropy*kb*T : -1.0341713569E-01 (Ha) -Fermi level : 2.2011814716E-01 (Ha) -RMS force : 2.6850135479E-02 (Ha/Bohr) -Maximum force : 7.0633210216E-02 (Ha/Bohr) -Time for force calculation : 0.069 (sec) -Pressure : 9.9486620510E+00 (GPa) -Maximum stress : 1.0197655104E+01 (GPa) -Time for stress calculation : 0.141 (sec) -MD step time : 3.335 (sec) +Free energy per atom : -2.5445235504E+00 (Ha/atom) +Total free energy : -2.7480854344E+02 (Ha) +Band structure energy : 1.4046393994E+01 (Ha) +Exchange correlation energy : -1.2596635389E+02 (Ha) +Self and correction energy : -3.9028860392E+02 (Ha) +-Entropy*kb*T : -1.0340858219E-01 (Ha) +Fermi level : 2.2015623752E-01 (Ha) +RMS force : 2.6849003045E-02 (Ha/Bohr) +Maximum force : 7.0680548031E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 9.9625665633E+00 (GPa) +Maximum stress : 1.0212031512E+01 (GPa) +Time for stress calculation : 0.139 (sec) +MD step time : 3.310 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 25.874 sec +Total walltime : 25.925 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt b/tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt rename to tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt index fd5d9ef1..a77bc5d4 100644 --- a/tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt +++ b/tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.inpt @@ -30,7 +30,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.ion b/tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.ion rename to tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.ion diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refaimd b/tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refaimd rename to tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refaimd diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refout b/tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refout rename to tests/mlff/AlSi_mlff_nonorth/high_accuracy/AlSi_mlff_nonorth.refout diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt b/tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt rename to tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt index 37ef7d3c..28a6ce45 100644 --- a/tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt +++ b/tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.inpt @@ -29,7 +29,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.ion b/tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.ion rename to tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.ion diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refaimd b/tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refaimd rename to tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refaimd diff --git a/tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refout b/tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refout rename to tests/mlff/AlSi_mlff_nonorth/standard/AlSi_mlff_nonorth.refout diff --git a/tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt b/tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt rename to tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt index 6c9d675a..0c506738 100644 --- a/tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt +++ b/tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.inpt @@ -26,7 +26,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.ion b/tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.ion rename to tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.ion diff --git a/tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refaimd b/tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refaimd rename to tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refout b/tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refout rename to tests/mlff/AlSi_mlffflag1/high_accuracy/AlSi_mlffflag1.refout diff --git a/tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt b/tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt rename to tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt index 3a5c8040..eabbe311 100644 --- a/tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt +++ b/tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.ion b/tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.ion rename to tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.ion diff --git a/tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.refaimd b/tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.refaimd rename to tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.refout b/tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag1/standard/AlSi_mlffflag1.refout rename to tests/mlff/AlSi_mlffflag1/standard/AlSi_mlffflag1.refout diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt b/tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt rename to tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt index c28b51f4..726ffc48 100644 --- a/tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt +++ b/tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 21 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -##MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.ion b/tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.ion rename to tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.ion diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refaimd b/tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refaimd rename to tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refout b/tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refout rename to tests/mlff/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.refout diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_RESTART.txt b/tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_RESTART.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_RESTART.txt rename to tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_RESTART.txt diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_atoms.txt b/tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_atoms.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_atoms.txt rename to tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_atoms.txt diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_structures.txt b/tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_structures.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_structures.txt rename to tests/mlff/AlSi_mlffflag21/high_accuracy/MLFF_data_reference_structures.txt diff --git a/tests/mlff_tests/AlSi_mlffflag21/launch_1.sbatch b/tests/mlff/AlSi_mlffflag21/launch_1.sbatch similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/launch_1.sbatch rename to tests/mlff/AlSi_mlffflag21/launch_1.sbatch diff --git a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt b/tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt rename to tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt index c28b51f4..726ffc48 100644 --- a/tests/mlff_tests/AlSi_mlffflag21/high_accuracy/AlSi_mlffflag21.inpt +++ b/tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 21 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -##MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.ion b/tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.ion rename to tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.ion diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.refaimd b/tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.refaimd rename to tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.refout b/tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/AlSi_mlffflag21.refout rename to tests/mlff/AlSi_mlffflag21/standard/AlSi_mlffflag21.refout diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_RESTART.txt b/tests/mlff/AlSi_mlffflag21/standard/MLFF_RESTART.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_RESTART.txt rename to tests/mlff/AlSi_mlffflag21/standard/MLFF_RESTART.txt diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_data_reference_atoms.txt b/tests/mlff/AlSi_mlffflag21/standard/MLFF_data_reference_atoms.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_data_reference_atoms.txt rename to tests/mlff/AlSi_mlffflag21/standard/MLFF_data_reference_atoms.txt diff --git a/tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_data_reference_structures.txt b/tests/mlff/AlSi_mlffflag21/standard/MLFF_data_reference_structures.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag21/standard/MLFF_data_reference_structures.txt rename to tests/mlff/AlSi_mlffflag21/standard/MLFF_data_reference_structures.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt b/tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt rename to tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt index 14376794..649ddac4 100644 --- a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt +++ b/tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 22 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -##MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.ion b/tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.ion rename to tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.ion diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refaimd b/tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refaimd rename to tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refout b/tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refout rename to tests/mlff/AlSi_mlffflag22/high_accuracy/AlSi_mlffflag22.refout diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_RESTART.txt b/tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_RESTART.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_RESTART.txt rename to tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_RESTART.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_atoms.txt b/tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_atoms.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_atoms.txt rename to tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_atoms.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_structures.txt b/tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_structures.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_structures.txt rename to tests/mlff/AlSi_mlffflag22/high_accuracy/MLFF_data_reference_structures.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt b/tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt similarity index 90% rename from tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt rename to tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt index 14376794..649ddac4 100644 --- a/tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt +++ b/tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.inpt @@ -25,7 +25,7 @@ MLFF_FLAG: 22 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -##MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 3 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.ion b/tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.ion similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.ion rename to tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.ion diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.refaimd b/tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.refaimd similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.refaimd rename to tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.refaimd diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.refout b/tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.refout similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/AlSi_mlffflag22.refout rename to tests/mlff/AlSi_mlffflag22/standard/AlSi_mlffflag22.refout diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_RESTART.txt b/tests/mlff/AlSi_mlffflag22/standard/MLFF_RESTART.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_RESTART.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_RESTART.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt b/tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt diff --git a/tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt b/tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt similarity index 100% rename from tests/mlff_tests/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt diff --git a/tests/mlff_tests/C_sqmlff/C-6-0.63-lda.psp8 b/tests/mlff/C_sqmlff/C-6-0.63-lda.psp8 similarity index 100% rename from tests/mlff_tests/C_sqmlff/C-6-0.63-lda.psp8 rename to tests/mlff/C_sqmlff/C-6-0.63-lda.psp8 diff --git a/tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.inpt b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt similarity index 94% rename from tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.inpt rename to tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt index bfb9110b..44114039 100644 --- a/tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.inpt +++ b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt @@ -56,7 +56,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 8 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.ion b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.ion similarity index 100% rename from tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.ion rename to tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.ion diff --git a/tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.refaimd b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd similarity index 100% rename from tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.refaimd rename to tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd diff --git a/tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.refout b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout similarity index 100% rename from tests/mlff_tests/C_sqmlff/high_accuracy/C_sqmlff.refout rename to tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout diff --git a/tests/mlff_tests/C_sqmlff/standard/C_sqmlff.inpt b/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt similarity index 94% rename from tests/mlff_tests/C_sqmlff/standard/C_sqmlff.inpt rename to tests/mlff/C_sqmlff/standard/C_sqmlff.inpt index 921a7b84..2b12650c 100644 --- a/tests/mlff_tests/C_sqmlff/standard/C_sqmlff.inpt +++ b/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt @@ -55,7 +55,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) -MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) + MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 8 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff_tests/C_sqmlff/standard/C_sqmlff.ion b/tests/mlff/C_sqmlff/standard/C_sqmlff.ion similarity index 100% rename from tests/mlff_tests/C_sqmlff/standard/C_sqmlff.ion rename to tests/mlff/C_sqmlff/standard/C_sqmlff.ion diff --git a/tests/mlff_tests/C_sqmlff/standard/C_sqmlff.refaimd b/tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd similarity index 100% rename from tests/mlff_tests/C_sqmlff/standard/C_sqmlff.refaimd rename to tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd diff --git a/tests/mlff_tests/C_sqmlff/standard/C_sqmlff.refout b/tests/mlff/C_sqmlff/standard/C_sqmlff.refout similarity index 100% rename from tests/mlff_tests/C_sqmlff/standard/C_sqmlff.refout rename to tests/mlff/C_sqmlff/standard/C_sqmlff.refout diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/hnl_N_8.txt b/tests/mlff_tests/AlSi_NPTNH_mlff/hnl_N_8.txt deleted file mode 100644 index fdf80b16..00000000 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/hnl_N_8.txt +++ /dev/null @@ -1,170 +0,0 @@ -r_mesh, N_r = 100 -0.000010000000000 0.102030101010101 0.204050202020202 0.306070303030303 0.408090404040404 0.510110505050505 0.612130606060606 0.714150707070707 0.816170808080808 0.918190909090909 1.020211010101010 1.122231111111111 1.224251212121212 1.326271313131313 1.428291414141414 1.530311515151515 1.632331616161616 1.734351717171717 1.836371818181818 1.938391919191919 2.040412020202020 2.142432121212122 2.244452222222222 2.346472323232323 2.448492424242425 2.550512525252525 2.652532626262626 2.754552727272727 2.856572828282828 2.958592929292930 3.060613030303030 3.162633131313132 3.264653232323232 3.366673333333333 3.468693434343434 3.570713535353535 3.672733636363636 3.774753737373738 3.876773838383838 3.978793939393940 4.080814040404040 4.182834141414141 4.284854242424243 4.386874343434343 4.488894444444444 4.590914545454545 4.692934646464646 4.794954747474747 4.896974848484849 4.998994949494949 5.101015050505050 5.203035151515151 5.305055252525252 5.407075353535354 5.509095454545454 5.611115555555555 5.713135656565655 5.815155757575758 5.917175858585859 6.019195959595959 6.121216060606060 6.223236161616161 6.325256262626263 6.427276363636363 6.529296464646464 6.631316565656566 6.733336666666666 6.835356767676767 6.937376868686868 7.039396969696970 7.141417070707070 7.243437171717171 7.345457272727272 7.447477373737373 7.549497474747475 7.651517575757575 7.753537676767676 7.855557777777778 7.957577878787879 8.059597979797980 8.161618080808081 8.263638181818182 8.365658282828282 8.467678383838383 8.569698484848486 8.671718585858585 8.773738686868686 8.875758787878787 8.977778888888889 9.079798989898990 9.181819090909091 9.283839191919192 9.385859292929293 9.487879393939394 9.589899494949494 9.691919595959595 9.793939696969698 9.895959797979797 9.997979898989898 10.100000000000000 -n=1, l=0 -0.474065366860577 0.473862454966238 0.473254223902121 0.472241947581736 0.470827745168961 0.469014575136791 0.466806226975949 0.464207310579545 0.461223243337279 0.457860234979905 0.454125270221747 0.450026089255985 0.445571166164161 0.440769685307879 0.435631515776984 0.430167183974561 0.424387844424864 0.418305248895811 0.411931713932847 0.405280086905865 0.398363710675390 0.391196386988424 0.383792338718148 0.376166171065109 0.368332831840561 0.360307570955265 0.352105899239285 0.343743546720127 0.335236420487969 0.326600562277680 0.317852105897902 0.309007234637526 0.300082138779629 0.291092973352178 0.282055816243615 0.272986626809895 0.263901205097538 0.254815151804833 0.245743829100600 0.236702322416672 0.227705403326791 0.218767493620675 0.209902630677807 0.201124434240992 0.192446074684877 0.183880242869611 0.175439121664522 0.167134359221250 0.158977044070204 0.150977682108567 0.143146175542392 0.135491803839725 0.128023206746083 0.120748369408183 0.113674609646413 0.106808567411170 0.100156196452738 0.093722758228558 0.087512818065305 0.081530243585560 0.075778205399596 0.070259180051047 0.064974955190343 0.059926636930995 0.055114659320508 0.050538795829626 0.046198172731049 0.042091284202631 0.038216008952445 0.034569628126966 0.031148844233384 0.027949800788145 0.024968102402491 0.022198835038860 0.019636586225573 0.017275465106447 0.015109122328885 0.013130769937518 0.011333201634355 0.009708813979105 0.008249629317770 0.006947321421465 0.005793244964800 0.004778470046891 0.003893822932281 0.003129934043304 0.002477293957616 0.001926317754735 0.001467417527303 0.001091082255423 0.000787963578636 0.000548965344135 0.000365334222190 0.000228748221934 0.000131399667381 0.000066069146977 0.000026187153137 0.000005880581713 0.000000001941289 0.000000000000000 --0.000000389884865 -0.003976796125114 -0.007944871641395 -0.011896309926582 -0.015822851106056 -0.019716305096033 -0.023568574523282 -0.027371677352218 -0.031117769148064 -0.034799164905969 -0.038408360377473 -0.041938052827316 -0.045381161155592 -0.048730845322269 -0.051980525013512 -0.055123897491743 -0.058154954574080 -0.061067998686770 -0.063857657946231 -0.066518900220655 -0.069047046129423 -0.071437780941230 -0.073687165335360 -0.075791644994448 -0.077748059000859 -0.079553647012820 -0.081206055200473 -0.082703340926152 -0.084043976157261 -0.085226849604402 -0.086251267581539 -0.087116953589203 -0.087824046625943 -0.088373098237390 -0.088765068316388 -0.089001319671790 -0.089083611387401 -0.089014090996562 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a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd +++ /dev/null @@ -1,3579 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_CELL: lengths of three lattice vectors. Unit = Bohr -:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. 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0.000800016882402 0.000907130385906 0.000904304451533 0.000803100331243 0.000624797548081 0.000397035694343 0.000150008865352 -0.000087296724301 -0.000290372628893 -0.000441610226046 -0.000531651284755 -0.000559593819297 -0.000532128907273 -0.000461812679459 -0.000364770758495 -0.000258180478930 -0.000157876170818 -0.000076378029056 -0.000021564664256 0.000003893520951 0.000002333236087 -0.000019774997579 -0.000053195287833 -0.000087561480790 -0.000113033742873 -0.000121748896804 -0.000108883390725 -0.000073214855964 -0.000017145019525 0.000053777919117 0.000131735530422 0.000207767463070 0.000272984137493 0.000319699252630 0.000342342211936 0.000338051448547 0.000306899626725 0.000251753203975 0.000177814821863 0.000091931925309 0.000001775477385 0.000000000000000 diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index dd4e21ed..c854eab7 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -7,9 +7,13 @@ #SBATCH -t1:00:00 cd $SLURM_SUBMIT_DIR -module reset -module load intel +module purge +module load gcc +module load mvapich2 +module load intel-oneapi-mkl/2023.1.0 + echo $PWD + diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt rename to tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.ion b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.ion similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.ion rename to tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.ion diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout rename to tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout diff --git a/tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic rename to tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 b/tests/xc/exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 rename to tests/xc/exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 b/tests/xc/exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 rename to tests/xc/exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt rename to tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion rename to tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout rename to tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic rename to tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt rename to tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion rename to tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout rename to tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout diff --git a/tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic rename to tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt rename to tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.ion b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.ion similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.ion rename to tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.ion diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout rename to tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic rename to tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt rename to tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.ion b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.ion similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.ion rename to tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.ion diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout rename to tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout diff --git a/tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic rename to tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 b/tests/xc/exx_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 rename to tests/xc/exx_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt rename to tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion rename to tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout rename to tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic rename to tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt rename to tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion rename to tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout rename to tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout diff --git a/tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic similarity index 100% rename from tests/xc_tests/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic rename to tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt b/tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt rename to tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.ion b/tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.ion similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.ion rename to tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.ion diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout b/tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout rename to tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic b/tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic rename to tests/xc/mgga_tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt b/tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt rename to tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.ion b/tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.ion similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.ion rename to tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.ion diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout b/tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout rename to tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout diff --git a/tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic b/tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic rename to tests/xc/mgga_tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 b/tests/xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 rename to tests/xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt b/tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt rename to tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion b/tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion rename to tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout b/tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout rename to tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic b/tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic rename to tests/xc/mgga_tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt b/tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt rename to tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion b/tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion rename to tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout b/tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout similarity index 100% rename from tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout rename to tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout diff --git a/tests/xc_tests/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic b/tests/xc/mgga_tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic similarity index 100% rename from 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