Many small things... (#523)

pySDC/helpers/plot_helper.py

@@ -42,6 +42,7 @@ def figsize_by_journal(journal, scale, ratio):  # pragma: no cover
     textwidths = {
         'JSC_beamer': 426.79135,
         'Springer_Numerical_Algorithms': 338.58778,
+        'Springer_proceedings': 347.12354,
         'JSC_thesis': 434.26027,
         'TUHH_thesis': 426.79135,
     }
@@ -50,6 +51,7 @@ def figsize_by_journal(journal, scale, ratio):  # pragma: no cover
         'JSC_beamer': 214.43411,
         'JSC_thesis': 635.5,
         'TUHH_thesis': 631.65118,
+        'Springer_proceedings': 549.13828,
     }
     assert (
         journal in textwidths.keys()

pySDC/implementations/convergence_controller_classes/step_size_limiter.py

@@ -192,12 +192,7 @@ class StepSizeRounding(ConvergenceController):
 
     def get_new_step_size(self, controller, S, **kwargs):
         """
-        Enforce an upper and lower limit to the step size here.
-        Be aware that this is only tested when a new step size has been determined. That means if you set an initial
-        value for the step size outside of the limits, and you don't do any further step size control, that value will
-        go through.
-        Also, the final step is adjusted such that we reach Tend as best as possible, which might give step sizes below
-        the lower limit set here.
+        Round step size here
 
         Args:
             controller (pySDC.Controller): The controller

pySDC/implementations/hooks/log_solution.py

@@ -122,7 +122,7 @@ class LogToFile(Hooks):
             )
 
         if not os.path.isdir(self.path):
-            os.mkdir(self.path)
+            os.makedirs(self.path, exist_ok=True)
 
     def log_to_file(self, step, level_number, condition, process_solution=None):
         if level_number > 0:
@@ -188,3 +188,15 @@ class LogToFileAfterXs(LogToFile):
         if L.time + L.dt >= self.t_next_log and not step.status.restart:
             super().post_step(step, level_number)
             self.t_next_log = max([L.time + L.dt, self.t_next_log]) + self.time_increment
+
+    def pre_run(self, step, level_number):
+        L = step.levels[level_number]
+        L.uend = L.u[0]
+
+        def process_solution(L):
+            return {
+                **type(self).process_solution(L),
+                't': L.time,
+            }
+
+        self.log_to_file(step, level_number, type(self).logging_condition(L), process_solution=process_solution)

pySDC/projects/GPU/etc/generate_jobscript.py

@@ -9,12 +9,14 @@ def generate_directories():
     '''
     import os
 
-    for name in ['jobscripts', 'slurm-out']:
+    for name in ['jobscripts', 'slurm-out', 'nsys_profiles']:
         path = f'{PROJECT_PATH}/etc/{name}'
         os.makedirs(path, exist_ok=True)
 
 
-def get_jobscript_text(sbatch_options, srun_options, command, cluster):
+def get_jobscript_text(
+    sbatch_options, srun_options, command, cluster, name='Coffeebreak', nsys_profiling=False, OMP_NUM_THREADS=1
+):
     """
     Generate the text for a jobscript
 
@@ -23,25 +25,33 @@ def get_jobscript_text(sbatch_options, srun_options, command, cluster):
         srun_options (list): Options for the srun command
         command (str): python (!) command. Will be prefaced by `python <path>/`
         cluster (str): Name of the cluster you want to run on
+        name (str): Jobname
+        nsys_profiling (bool): Whether to generate an NSIGHT Systems profile
 
     Returns:
         str: Content of jobscript
     """
     msg = '#!/usr/bin/bash\n\n'
+    msg += f'#SBATCH -J {name}\n'
+
     for op in DEFAULT_SBATCH_OPTIONS + sbatch_options:
         msg += f'#SBATCH {op}\n'
 
+    msg += f'\nexport OMP_NUM_THREADS={OMP_NUM_THREADS}\n'
     msg += f'\nsource {PROJECT_PATH}/etc/venv_{cluster.lower()}/activate.sh\n'
 
     srun_cmd = 'srun'
     for op in DEFAULT_SRUN_OPTIONS + srun_options:
         srun_cmd += f' {op}'
 
+    if nsys_profiling:
+        srun_cmd += f' nsys profile --trace=mpi,ucx,cuda,nvtx --output={PROJECT_PATH}/etc/nsys_profiles/{name}.%q{{SLURM_PROCID}}_%q{{SLURM_NTASKS}} --force-overwrite true'
+
     msg += f'\n{srun_cmd} python {PROJECT_PATH}/{command}'
     return msg
 
 
-def write_jobscript(sbatch_options, srun_options, command, cluster, submit=True):
+def write_jobscript(sbatch_options, srun_options, command, cluster, submit=True, **kwargs):
     """
     Generate a jobscript.
 
@@ -54,11 +64,12 @@ def write_jobscript(sbatch_options, srun_options, command, cluster, submit=True)
     """
     generate_directories()
 
-    text = get_jobscript_text(sbatch_options, srun_options, command, cluster)
+    text = get_jobscript_text(sbatch_options, srun_options, command, cluster, **kwargs)
 
     path = f'{PROJECT_PATH}/etc/jobscripts/{command.replace(" ", "").replace("/", "_")}-{cluster}.sh'
     with open(path, 'w') as file:
         file.write(text)
+    print(f'Written jobscript {path!r}')
 
     if submit:
         import os

pySDC/projects/GPU/etc/venv_booster/modules.sh

@@ -11,3 +11,4 @@ module load FFTW
 module load mpi4py
 module load FFmpeg/.6.0
 module load SciPy-Stack
+module load texlive

pySDC/projects/GPU/etc/venv_jusuf/modules.sh

@@ -10,4 +10,5 @@ module load Python
 module load FFTW
 module load mpi4py
 module load FFmpeg/.6.0
-module load SciPy-Stack
+# module load SciPy-Stack
+module load texlive

pySDC/projects/GPU/etc/venv_jusuf/setup.sh

@@ -16,4 +16,3 @@ FFTW_LIBRARY_DIR="/p/software/jusuf/stages/2024/software/FFTW/3.3.10-GCC-12.3.0/
 python3 -m pip install -e /p/project1/ccstma/baumann7/qmat
 python3 -m pip install -r "${ABSOLUTE_PATH}"/requirements.txt
 python3 -m pip install -e /p/project1/ccstma/baumann7/pySDC/
-

pySDC/projects/Resilience/sweepers.py

@@ -26,6 +26,10 @@ class efficient_sweeper:
             if self.params.initial_guess == 'spread':
                 L.u[m] = P.dtype_u(L.u[0])
                 L.f[m] = P.eval_f(L.u[m], L.time + L.dt * self.coll.nodes[m - 1])
+            elif self.params.initial_guess == 'copy':
+                L.f[0] = P.eval_f(L.u[0], L.time)
+                L.u[m] = P.dtype_u(L.u[0])
+                L.f[m] = P.dtype_f(L.f[0])
             # start with zero everywhere
             elif self.params.initial_guess == 'zero':
                 L.u[m] = P.dtype_u(init=P.init, val=0.0)

pySDC/projects/Resilience/venv/modules.sh

@@ -6,3 +6,4 @@ module load FFTW
 module load Python/3.11.3
 module load mpi4py
 module load FFmpeg/.6.0
+module load texlive

pySDC/tests/test_convergence_controllers/test_step_size_limiter.py

@@ -80,6 +80,11 @@ def test_step_size_slope_limiter():
     limiter.get_new_step_size(controller, S)
     assert L.status.dt_new == 1
 
+    L.params.dt = 1
+    L.status.dt_new = 1 - 1e-1
+    limiter.get_new_step_size(controller, S)
+    assert L.status.dt_new == 1
+
 
 @pytest.mark.base
 def test_step_size_limiter():