"""
Module for config dialog classes used by MatSci panels
Copyright Schrodinger, LLC. All rights reserved.
"""
import sys
from schrodinger.job import queue
from schrodinger.application.desmond import fep_dialog
from schrodinger.application.desmond import gui as desmond_gui
from schrodinger.ui.qt import config_dialog
from schrodinger.ui.qt import swidgets
from schrodinger.ui.qt.appframework2 import af2
PER_STRUC_CPU_LABEL = 'processors per structure'
PER_STRUC_GPU_LABEL = 'GPUs per structure'
[docs]class PerStrucConfigDialog(desmond_gui.DesmondGuiConfigDialog):
"""
Dialog for configuring jobs that can have CPUs/GPUs per input structure
specified.
"""
CPU_UNIT_LABEL = PER_STRUC_CPU_LABEL
GPU_UNIT_LABEL = PER_STRUC_GPU_LABEL
[docs]class PerStrucSingleGpuConfigDialog(desmond_gui.SingleGpuDesmondGuiConfigDialog
):
"""
Class to configure jobs that can use a single GPU per input structure.
"""
CPU_UNIT_LABEL = PER_STRUC_CPU_LABEL
GPU_UNIT_LABEL = PER_STRUC_GPU_LABEL
[docs]class PerStructDesmondSubhostConfigDialog(fep_dialog.FEPConfigDialog):
"""
Subclass fep_dialog.FEPConfigDialog dialog, and customize it for panels
that run multiple desmond subjobs.
"""
MAX_SUBJOBS_LABEL_TEXT = "Maximum simultaneous subjobs:"
[docs] def __init__(self,
*arg,
gpu_num=None,
cpu_num=None,
sim_jobnum=None,
sim_job_sb=None,
has_subjobs_func=None,
**kwargs):
"""
See parent class for additional documentation string.
:type gpu_num: int
:param gpu_num: Fix the gpu processor number per subjob, if provided.
:type cpu_num: int
:param cpu_num: Fix the cpu processor number per subjob, if provided.
:type sim_jobnum: int
:param sim_jobnum: The default simultaneous subjob number.
:type sim_job_sb: str
:param sim_job_sb: the attribute name of the parent to define the number
of simultaneous subjob.
:type: callable
:param has_subjobs_func: Function that takes no arguments and returns a
boolean indicating whether subjobs will be run. If not supplied,
validation will always assume subjobs are run.
"""
self.sim_job_sb = sim_job_sb # Should be set before super init
super().__init__(*arg, **kwargs)
self.has_subjobs_func = has_subjobs_func
gpu_sb = self.num_cpus_sw.widget(fep_dialog.GPU_LAYOUT)
cpu_sb = self.num_cpus_sw.widget(fep_dialog.CPU_LAYOUT)
for p_num_sb, p_num_value in zip([gpu_sb, cpu_sb], [gpu_num, cpu_num]):
if p_num_value:
p_num_sb.setValue(p_num_value)
p_num_sb.setEnabled(False)
subjob_host = self.currentHost(self.subhost_menu)
if not subjob_host:
# Disable the subhost menu if no subhost is available
self.subhost_menu.setEnabled(False)
if sim_jobnum:
# Default simultaneous job number is the number of independent runs
self.maxjobs_ef.setText(str(sim_jobnum))
[docs] def updateMaxjobsDefault(self):
"""
Overwrite the parent class method to set the upper limit of max
simultaneous subjobs.
"""
host = self.currentHost()
if host is None:
return
max_sim_jobs = host.processors
if self.sim_job_sb and hasattr(self.parent, self.sim_job_sb):
md_num = getattr(self.parent, self.sim_job_sb).value()
max_sim_jobs = min([md_num, max_sim_jobs])
# bolt_gpu_short prints (10000, 8) as host.queue
# localhost could print (8, 2) as host.queue
# processors are 10000 and 8 usually a large number compared to the total
# gpu number on a single host.
if self.maxjobs_ef.text() and int(
self.maxjobs_ef.text()) > max_sim_jobs:
self.maxjobs_ef.setText(str(max_sim_jobs))
non_negative_int_val = swidgets.SNonNegativeIntValidator(
top=max_sim_jobs)
self.maxjobs_ef.setValidator(non_negative_int_val)
[docs] def validateSubHost(self):
"""
Overwritten the parent method.
"""
if self.has_subjobs_func is not None and not self.has_subjobs_func():
# No subjobs are being run (MATSCI-9978)
return True
subjob_host = self.currentHost(self.subhost_menu)
if not subjob_host:
self.warning(
'No GPU host available. This workflow is only supported '
'on GPUs.')
return False
# Temporary workaround for PANEL-15456 as 'pdxgpu-base' fails gpu jobs
if 'pdxgpu-base' in subjob_host.label():
self.warning(
f"{subjob_host.label()} doesn't allow GPU jobs. Please "
"choose another GPU host.")
return False
job_host = self.currentHost(self.host_menu)
is_local = str(job_host).startswith(queue.LOCALHOST_ENTRY_NAME)
is_sublocal = str(subjob_host).startswith(queue.LOCALHOST_ENTRY_NAME)
if is_local != is_sublocal:
self.warning(
"Within a job hierarchy, all jobs must be submitted to "
"the same job server")
return False
return True
[docs] def validate(self):
"""
Overwritten the parent method to allow cpu hosts for master jobs.
"""
if not self.validateSubjobs():
return False
if not self.validateSubHost(
) and self.parent.start_mode != af2.ONLY_WRITE:
return False
return config_dialog.ConfigDialog.validate(self)
[docs]class ThreadOnlyConfigDialog(af2.ConfigDialog):
"""
Manage a config dialog that only exposes the number of threads
and locks the number of simultaneous subjobs at one.
"""
def _setupOpenMPWidgets(self):
"""
See parent class for documentation.
"""
super()._setupOpenMPWidgets()
self.open_mp_ui.mp_cpus_rb.setVisible(False)
self.open_mp_ui.mp_cpus_grouping.setVisible(False)
self.open_mp_ui.mp_open_mp_rb.setChecked(True)
self.open_mp_ui.mp_open_mp_rb.setVisible(False)
self.open_mp_ui.mp_max_subjobs_sb.setValue(1)
self.open_mp_ui.mp_max_subjobs_sb.setEnabled(False)
self.updateOpenMPInfo()
[docs]class DesmondSubhostConfigDialog(af2.ConfigDialog):
"""
Custom job config dialog that launches using Launch API and supports
subhost.
"""
DRIVER_HOST, GPU_SUBHOST = 'Driver/GPU host', 'GPU subhost'
[docs] def __init__(self, *args, multiple_gpus=False, **kwargs):
"""
Initialize the dialog. Set host products.
:param bool multiple_gpus: Whether to allow multiple GPUs
"""
if multiple_gpus:
products = {
self.DRIVER_HOST:
config_dialog.GpuHostProductMode.SingleCpuMultipleGpu,
self.GPU_SUBHOST:
config_dialog.GpuHostProductMode.MultipleOnlyGpu
}
else:
products = {
self.DRIVER_HOST: config_dialog.GpuHostProductMode.Single,
self.GPU_SUBHOST: config_dialog.GpuHostProductMode.SingleOnlyGpu
}
kwargs['host_products'] = [self.DRIVER_HOST, self.GPU_SUBHOST]
kwargs['gpu_host_products'] = products
kwargs['cpus'] = multiple_gpus
super().__init__(*args, **kwargs)
self.multiple_gpus = multiple_gpus
self.host_prods[self.DRIVER_HOST].host_menu.currentIndexChanged.connect(
self._onDriverHostChanged)
self.host_prods[self.GPU_SUBHOST].host_menu.setToolTip(
'Only used/enabled when %s is CPU.' % self.DRIVER_HOST)
self._onDriverHostChanged()
def _onDriverHostChanged(self):
""" React to the driver host change. """
use_subhost = self.useSubhost()
self.host_prods[self.GPU_SUBHOST].host_menu.setEnabled(use_subhost)
if self.host_prods[self.GPU_SUBHOST].cpus_sb:
cpus_sb_enable = use_subhost and self.multiple_gpus
self.host_prods[self.GPU_SUBHOST].cpus_sb.setEnabled(cpus_sb_enable)
[docs] def useSubhost(self):
"""
Check if subhost is needed.
:rtype: bool
:return: Whether subhost is needed. In this particular case, if driver
host is GPU, subhost is not needed.
"""
host = self.host_prods[self.DRIVER_HOST].host_menu.currentData()
return host.hostType() != host.GPUTYPE
[docs] def getLicHost(self):
"""
Get license host.
:rtype: str or None
:return: If driver host is GPU, all the jobs will run there, need to
request license for it. Otherwise return None
"""
if not self.useSubhost():
# Subhost is not used, license is needed
host = self.host_prods[self.DRIVER_HOST].host_menu.currentData()
return '%s:1' % host.name
[docs] def getNumGPUS(self):
"""
Get number of GPUs. Only makes sense when multiple GPUs is allowed.
:rtype: None or int
:return: Number of GPUs requested, None if multiple GPUs hasn't been
requested
"""
if not self.multiple_gpus:
return
host = self.GPU_SUBHOST if self.useSubhost() else self.DRIVER_HOST
return self.host_prods[host].cpus_sb.value()