XFEL GUI updates fall-winter 2025-26

[dwpaley]

• More structured input on Trials tab
• GUI config is selected through env variable CCTBX_XFEL_SETTINGS
• Removed LCLS config panel from rungroup dialog
• Configurable path of lock file for MTZ uploader
• Add timeout when opening database connections

Co-authored-by: Aaron Brewster asbrewster@lbl.gov
Co-authored-by: David Mittan-Moreau dwmoreau@lbl.gov

[dwpaley]

To help with review, the following captures the differences against the final state of the NERSC beamtime repo for all files touched by this PR. The important changes are the configurable lockfile path and the new mechanism for giving the GUI settings file; other changes are minor bugfixes.

dwpaley@Mac:~/daily/20260313/.dan/cctbx_project
$ for f in `git diff upstream/master --name-only`; do echo; echo; echo $f; git --no-pager diff  smx_beamtime $f; done > all.diff



xfel/command_line/upload_mtz.py
diff --git a/xfel/command_line/upload_mtz.py b/xfel/command_line/upload_mtz.py
index 1ca6b19da4..adcc77f6f7 100644
--- a/xfel/command_line/upload_mtz.py
+++ b/xfel/command_line/upload_mtz.py
@@ -9,7 +9,6 @@ try:
   import fcntl
 except ImportError:
   fcntl = None
-fcntl=None
 
 
 help_message = """
@@ -28,6 +27,11 @@ drive {
     .help = Id string of the destination folder. If the folder url is \
 https://drive.google.com/drive/u/0/folders/1NlJkfL6CMd1NZIl6Duy23i4G1RM9cNH- , \
 then the id is 1NlJkfL6CMd1NZIl6Duy23i4G1RM9cNH- .
+  lock_file = None
+    .type = path
+    .help = Path to lock file for coordinating concurrent uploads. \
+If None, defaults to ~/.upload_mtz.lock. Set this to a writable location \
+if the home directory is not accessible (e.g., on compute nodes).
 }
 input {
   mtz_file = None
@@ -79,10 +83,20 @@ def _get_log_fname(mtz_fname):
 class Locker:
   """ See https://stackoverflow.com/a/60214222
   """
+  def __init__(self, lock_file_path=None):
+    if lock_file_path is None:
+      self.lock_file_path = os.path.expanduser('~/.upload_mtz.lock')
+      self._using_default = True
+    else:
+      self.lock_file_path = lock_file_path
+      self._using_default = False
+
   def __enter__(self):
     try:
-      self.fp = open(os.path.expanduser('~/.upload_mtz.lock'), 'wb')
+      self.fp = open(self.lock_file_path, 'wb')
     except FileNotFoundError:
+      if not self._using_default:
+        raise
       self.fp = None
     if fcntl and self.fp is not None:
       fcntl.flock(self.fp.fileno(), fcntl.LOCK_EX)
@@ -99,7 +113,7 @@ class pydrive2_interface:
   destination folder.
   """
 
-  def __init__(self, cred_file, folder_id):
+  def __init__(self, cred_file, folder_id, lock_file=None):
     try:
       from pydrive2.auth import ServiceAccountCredentials, GoogleAuth
       from pydrive2.drive import GoogleDrive
@@ -112,11 +126,12 @@ class pydrive2_interface:
     )
     self.drive = GoogleDrive(gauth)
     self.top_folder_id = folder_id
+    self.lock_file = lock_file
 
 
 
   def _fetch_or_create_folder(self, fname, parent_id):
-    with Locker():
+    with Locker(self.lock_file):
       query = {
           "q": "'{}' in parents and title='{}'".format(parent_id, fname),
           "supportsTeamDrives": "true",
@@ -210,7 +225,8 @@ def run_with_preparsed(params):
 
   drive = pydrive2_interface(
       params.drive.credential_file,
-      params.drive.shared_folder_id
+      params.drive.shared_folder_id,
+      lock_file=params.drive.lock_file
   )
   folders = [dataset_root, version_str]
   files = [log_path]


xfel/ui/__init__.py
diff --git a/xfel/ui/__init__.py b/xfel/ui/__init__.py
index 0d9e3d5d9d..bef7a70c3e 100644
--- a/xfel/ui/__init__.py
+++ b/xfel/ui/__init__.py
@@ -1,5 +1,5 @@
 from __future__ import absolute_import, division, print_function
-import os, sys
+import os
 from iotbx.phil import parse
 from libtbx.utils import Sorry
 
@@ -148,13 +148,6 @@ db {
 master_phil_scope = parse(master_phil_str + db_phil_str, process_includes=True)
 
 settings_dir = os.path.join(os.path.expanduser('~'), '.cctbx.xfel')
-#if len(sys.argv)==1:
-if True:
-  settings_file = os.path.join(settings_dir, 'settings.phil')
-else:
-  settings_file = os.path.expanduser(sys.argv[1])
-
-print('Load settings from', settings_file)
 
 known_dials_dispatchers = {
   'cctbx.xfel.xtc_process': 'xfel.command_line.xtc_process',
@@ -173,6 +166,13 @@ def load_phil_scope_from_dispatcher(dispatcher):
   return phil_scope
 
 def load_cached_settings(scope=None, extract=True):
+  # Determine which settings file to use
+  settings_file = os.environ.get('CCTBX_XFEL_SETTINGS')
+  if settings_file is None:
+    settings_file = os.path.join(settings_dir, 'settings.phil')
+
+  print('Load settings from', settings_file)
+
   if scope is None:
     scope = master_phil_scope
   if os.path.exists(settings_file):
@@ -192,8 +192,14 @@ def load_cached_settings(scope=None, extract=True):
       return scope
 
 def save_cached_settings(params):
-  if not os.path.exists(settings_dir):
-    os.makedirs(settings_dir)
+  # Save to the file specified by environment or default
+  settings_file = os.environ.get('CCTBX_XFEL_SETTINGS')
+  if settings_file is None:
+    settings_file = os.path.join(settings_dir, 'settings.phil')
+
+  target_dir = os.path.dirname(settings_file)
+  if not os.path.exists(target_dir):
+    os.makedirs(target_dir)
 
   working_phil = master_phil_scope.format(python_object = params)
   diff_phil = master_phil_scope.fetch_diff(source = working_phil)


xfel/ui/command_line/xfel_gui_launch.py
diff --git a/xfel/ui/command_line/xfel_gui_launch.py b/xfel/ui/command_line/xfel_gui_launch.py
index 36135ec498..a874e012df 100644
--- a/xfel/ui/command_line/xfel_gui_launch.py
+++ b/xfel/ui/command_line/xfel_gui_launch.py
@@ -72,6 +72,7 @@ Configuration options:
 """)
     parse(master_phil_str, process_includes = True).show(attributes_level=2)
     return
+
   app = MainApp(0)
   app.MainLoop()
 


xfel/ui/components/submission_tracker.py


xfel/ui/components/xfel_gui_dialogs.py
diff --git a/xfel/ui/components/xfel_gui_dialogs.py b/xfel/ui/components/xfel_gui_dialogs.py
index 5cf11a54e6..59a59ee40c 100644
--- a/xfel/ui/components/xfel_gui_dialogs.py
+++ b/xfel/ui/components/xfel_gui_dialogs.py
@@ -3058,8 +3058,9 @@ class TrialDialog(BaseDialog):
     edit_phil_dlg.Fit()
 
     if edit_phil_dlg.ShowModal() == wx.ID_OK:
-      self.parse_trial_phil(edit_phil_dlg.phil_box.GetValue())
-      self.sync_controls()
+      _, msg = self.parse_trial_phil(edit_phil_dlg.phil_box.GetValue())
+      if msg is None:
+        self.sync_controls()
 
   def parse_trial_phil(self, target_phil_str):
     # Parameter validation


xfel/ui/db/__init__.py


xfel/ui/db/job.py
diff --git a/xfel/ui/db/job.py b/xfel/ui/db/job.py
index 999d171830..2c164c0d6c 100644
--- a/xfel/ui/db/job.py
+++ b/xfel/ui/db/job.py
@@ -70,7 +70,7 @@ class Job(db_proxy):
 
   def get_log_path(self):
     run_path = get_run_path(self.app.params.output_folder, self.trial, self.rungroup, self.run)
-    return os.path.join(run_path, "stdout", "out.log") if run_path else None
+    return os.path.join(run_path, "stdout", "log.out") if run_path else None
 
   def submit(self, previous_job = None):
     raise NotImplementedError("Override me!")


xfel/ui/db/xfel_db.py