From a7232eaf90de459898d3aec533f36395d90d801a Mon Sep 17 00:00:00 2001 From: Andy Nonaka Date: Fri, 27 Jun 2025 14:42:22 -0700 Subject: [PATCH 1/2] working on cleaning analysis scripts to work without moving results files around --- .../single_vs_no_trap/bandstructure.ipynb | 8 ++++---- .../single_vs_no_trap/conductance.ipynb | 12 ++++++------ 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/bandstructure.ipynb b/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/bandstructure.ipynb index c7a2037b..0d77d230 100644 --- a/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/bandstructure.ipynb +++ b/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/bandstructure.ipynb @@ -145,10 +145,10 @@ "foldername = [] \n", "variable_occupation = []\n", "\n", - "foldername.append('../simulations/no_charge/EfmDot2')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/no_charge/EfmDot2')\n", "variable_occupation.append(False)\n", "\n", - "foldername.append('../simulations/singleCharge/EfmDot2/Zoff4dz')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/singleCharge/EfmDot2/Zoff4dz')\n", "variable_occupation.append(True)\n", "\n", "# foldername.append('../simulations/Efm1/NoCharge')\n", @@ -506,7 +506,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "NERSC Python", "language": "python", "name": "python3" }, @@ -520,7 +520,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.12" + "version": "3.11.7" } }, "nbformat": 4, diff --git a/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/conductance.ipynb b/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/conductance.ipynb index 118d0bcf..6ef6aacc 100644 --- a/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/conductance.ipynb +++ b/scripts/analysis/cnt_traps/scripts_for_paper/single_vs_no_trap/conductance.ipynb @@ -159,7 +159,7 @@ "Linestyle.append('solid')\n", "\n", "#simulations\n", - "foldername.append('../simulations/no_charge/EfmDot2')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/no_charge/EfmDot2')\n", "label_str.append(r'0 trap, $E_F=$-0.2 eV')\n", "ZfromCNT.append('None')\n", "Markertype.append('None')\n", @@ -168,7 +168,7 @@ "Linestyle.append('dashed')\n", "\n", "\n", - "foldername.append('../simulations/singleCharge/EfmDot2/Zoff4dz')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/singleCharge/EfmDot2/Zoff4dz')\n", "label_str.append(r'1 trap, $E_F=$-0.2 eV')\n", "ZfromCNT.append('0.3 nm')\n", "Color.append('k')\n", @@ -177,7 +177,7 @@ "Linestyle.append('dotted')\n", "\n", "\n", - "foldername.append('../simulations/no_charge/Efm1')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/no_charge/Efm1')\n", "label_str.append(r'0 trap, $E_F=$-1 eV')\n", "ZfromCNT.append('None')\n", "Markertype.append('^')\n", @@ -186,7 +186,7 @@ "Linestyle.append('dashed')\n", "\n", "\n", - "foldername.append('../simulations/singleCharge/Efm1/Zoff4dz')\n", + "foldername.append('/global/cfs/projectdirs/m3766/ELEQTRONeX_old/point_charge/topgate_CNTFET/singleCharge/Efm1/Zoff4dz')\n", "label_str.append(r'1 trap, $E_F=$-1 eV')\n", "ZfromCNT.append('0.3 nm')\n", "Color.append('k')\n", @@ -737,7 +737,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "NERSC Python", "language": "python", "name": "python3" }, @@ -751,7 +751,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.13.2" + "version": "3.11.7" } }, "nbformat": 4, From 90b9bca6f64f2cd259ea017f5921c48f51e4186a Mon Sep 17 00:00:00 2001 From: Andy Nonaka Date: Tue, 1 Jul 2025 12:54:23 -0700 Subject: [PATCH 2/2] plot.write_interval=1 for these examples --- .../pointCharge_topgate/no_trap/Efm1/perl_noCharge | 2 +- .../pointCharge_topgate/no_trap/EfmDot2/perl_noCharge | 2 +- .../pointCharge_topgate/single_trap/Efm1/perl_1trap | 2 +- .../pointCharge_topgate/single_trap/EfmDot2/perl_1trap | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/perlmutter_scripts/pointCharge_topgate/no_trap/Efm1/perl_noCharge b/perlmutter_scripts/pointCharge_topgate/no_trap/Efm1/perl_noCharge index 6c781926..a52805cd 100644 --- a/perlmutter_scripts/pointCharge_topgate/no_trap/Efm1/perl_noCharge +++ b/perlmutter_scripts/pointCharge_topgate/no_trap/Efm1/perl_noCharge @@ -16,4 +16,4 @@ export OMP_PROC_BIND=spread #run the application: -srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-1 pc.num=0 my_constants.Vgs_max=1.5 my_constants.Vgs_min=-2 my_constants.Nsteps=36 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/no_charge/Efm1 use_diagnostics=1 +srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-1 pc.num=0 my_constants.Vgs_max=1.5 my_constants.Vgs_min=-2 my_constants.Nsteps=36 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/no_charge/Efm1 use_diagnostics=1 plot.write_interval=1 diff --git a/perlmutter_scripts/pointCharge_topgate/no_trap/EfmDot2/perl_noCharge b/perlmutter_scripts/pointCharge_topgate/no_trap/EfmDot2/perl_noCharge index 349463ca..cbf3d99e 100644 --- a/perlmutter_scripts/pointCharge_topgate/no_trap/EfmDot2/perl_noCharge +++ b/perlmutter_scripts/pointCharge_topgate/no_trap/EfmDot2/perl_noCharge @@ -16,4 +16,4 @@ export OMP_PROC_BIND=spread #run the application: -srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-0.2 pc.num=0 my_constants.Vgs_max=1 my_constants.Vgs_min=-2 my_constants.Nsteps=31 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/no_charge/EfmDot2 use_diagnostics=1 +srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-0.2 pc.num=0 my_constants.Vgs_max=1 my_constants.Vgs_min=-2 my_constants.Nsteps=31 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/no_charge/EfmDot2 use_diagnostics=1 plot.write_interval=1 diff --git a/perlmutter_scripts/pointCharge_topgate/single_trap/Efm1/perl_1trap b/perlmutter_scripts/pointCharge_topgate/single_trap/Efm1/perl_1trap index bad9dd06..4e7c8395 100644 --- a/perlmutter_scripts/pointCharge_topgate/single_trap/Efm1/perl_1trap +++ b/perlmutter_scripts/pointCharge_topgate/single_trap/Efm1/perl_1trap @@ -16,4 +16,4 @@ export OMP_PROC_BIND=spread #run the application: -srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-1 pc.num=1 my_constants.Vgs_max=1.5 my_constants.Vgs_min=-2 my_constants.Nsteps=36 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/singleCharge/Efm1/Zoff4dz use_diagnostics=1 +srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-1 pc.num=1 my_constants.Vgs_max=1.5 my_constants.Vgs_min=-2 my_constants.Nsteps=36 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/singleCharge/Efm1/Zoff4dz use_diagnostics=1 plot.write_interval=1 diff --git a/perlmutter_scripts/pointCharge_topgate/single_trap/EfmDot2/perl_1trap b/perlmutter_scripts/pointCharge_topgate/single_trap/EfmDot2/perl_1trap index 0167a302..6305e93f 100644 --- a/perlmutter_scripts/pointCharge_topgate/single_trap/EfmDot2/perl_1trap +++ b/perlmutter_scripts/pointCharge_topgate/single_trap/EfmDot2/perl_1trap @@ -16,4 +16,4 @@ export OMP_PROC_BIND=spread #run the application: -srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-0.2 pc.num=1 my_constants.Vgs_max=1 my_constants.Vgs_min=-2 my_constants.Nsteps=31 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/singleCharge/EfmDot2/Zoff4dz use_diagnostics=1 +srun -n 32 -c 32 --cpu_bind=cores -G 32 ../../../../Exec/main3d.gnu.MPI.CUDA.EB.TD.TRAN.BROYPRLL.HYPRE.ex ../../../../input/negf/point_charges/topgate_CNTFET_cluster my_constants.Ef=-0.2 pc.num=1 my_constants.Vgs_max=1 my_constants.Vgs_min=-2 my_constants.Nsteps=31 plot.folder_name=/global/cfs/projectdirs/m3766/ELEQTRONeX/point_charge/topgate_CNTFET/singleCharge/EfmDot2/Zoff4dz use_diagnostics=1 plot.write_interval=1