diff --git a/phase_diagram.ipynb b/phase_diagram.ipynb index b30497846b7ea34f86951de79d438f01bf69b1ed..9c8bdd027a9a2a88473be0b1c034baf5c6215687 100644 --- a/phase_diagram.ipynb +++ b/phase_diagram.ipynb @@ -8,9 +8,9 @@ "source": [ "%%writefile learners_file.py\n", "\n", - "import phase_diagram\n", "import adaptive\n", "\n", + "import phase_diagram\n", "lead_pars = dict(\n", " a=10, r1=50, r2=70, coverage_angle=135, angle=45, with_shell=True, which_lead=\"\"\n", ")\n", @@ -58,10 +58,7 @@ " return pf * gap\n", "\n", "fname = 'phase_diagram_gap.pickle'\n", - "f = smallest_gap\n", - "\n", "# fname = 'phase_diagram.pickle'\n", - "# f = pf\n", "\n", "loss = adaptive.learner.learnerND.curvature_loss_function()\n", "learner = adaptive.LearnerND(smallest_gap, bounds=[(0, 2), (0, 35)], loss_per_simplex=loss)\n", @@ -112,22 +109,22 @@ "import adaptive_scheduler\n", "\n", "def goal(learner):\n", - " return learner.npoints > 100_000\n", + " return learner.npoints > 200\n", "\n", - "scheduler = adaptive_scheduler.scheduler.PBS(\n", - " cores=10*20,\n", - " cores_per_node=20,\n", - " executor_type='ipyparallel',\n", - ") # every learner get this many cores\n", + "scheduler = adaptive_scheduler.scheduler.DefaultScheduler(\n", + " cores=100,\n", + " executor_type=\"ipyparallel\",\n", + ") # PBS or SLURM\n", "\n", "run_manager = adaptive_scheduler.server_support.RunManager(\n", " scheduler=scheduler,\n", " learners_file=\"learners_file.py\",\n", " goal=goal,\n", " log_interval=30,\n", - " save_interval=120,\n", + " save_interval=30,\n", + " job_name='phase-diagram'\n", ")\n", - "run_manager.start()\n" + "run_manager.start()" ] }, { diff --git a/phase_diagram.py b/phase_diagram.py index 9cad181d4ebcd518884d667b7dd0785d7b2c1bff..0e28cc1db3ecdf301ae2f7eedc4133058481ec9b 100644 --- a/phase_diagram.py +++ b/phase_diagram.py @@ -1,5 +1,3 @@ - - import inspect import operator import sys @@ -13,7 +11,6 @@ import numpy as np import scipy.constants from kwant.continuum.discretizer import discretize -import adaptive import pfaffian as pf assert sys.version_info >= (3, 6), "Use Python ≥3.6" @@ -373,7 +370,6 @@ def apply_peierls_to_template(template, xyz_offset=(0, 0, 0)): def get_offset(shape, start, lat): - a = np.max(lat.prim_vecs) coords = [site.pos for site in lat.shape(shape, start)()] xyz_offset = np.mean(coords, axis=0) return xyz_offset