update generated tutorial data (master)

dials · Apr 13, 2024 · 2511f05 · 2511f05
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diff --git a/tutorial_data/master/betalactamase/dials.find_spots.log b/tutorial_data/master/betalactamase/dials.find_spots.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 spotfinder {

diff --git a/tutorial_data/master/betalactamase/dials.import.log b/tutorial_data/master/betalactamase/dials.import.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/betalactamase/dials.index.log b/tutorial_data/master/betalactamase/dials.index.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 integration {
   mp {
@@ -133,8 +133,8 @@ Modelling reflection profiles
  Split 13 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -846,12 +846,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for reference profile formation
 +-------------------+---------------+
-| Read time         | 61.07 seconds |
-| Extract time      | 0.64 seconds  |
-| Pre-process time  | 0.12 seconds  |
-| Process time      | 28.91 seconds |
+| Read time         | 60.62 seconds |
+| Extract time      | 0.62 seconds  |
+| Pre-process time  | 0.11 seconds  |
+| Process time      | 26.72 seconds |
 | Post-process time | 0.00 seconds  |
-| Total time        | 91.02 seconds |
+| Total time        | 88.38 seconds |
 +-------------------+---------------+
 
 ================================================================================
@@ -861,8 +861,8 @@ Integrating reflections
  Split 109 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -1702,12 +1702,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for integration
 +-------------------+----------------+
-| Read time         | 63.77 seconds  |
-| Extract time      | 2.83 seconds   |
-| Pre-process time  | 0.48 seconds   |
-| Process time      | 148.34 seconds |
+| Read time         | 59.47 seconds  |
+| Extract time      | 2.54 seconds   |
+| Pre-process time  | 0.44 seconds   |
+| Process time      | 136.61 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 216.25 seconds |
+| Total time        | 200.06 seconds |
 +-------------------+----------------+
 
 Removing 41622 unintegrated reflections of 368699 total

diff --git a/tutorial_data/master/betalactamase/dials.refine.log b/tutorial_data/master/betalactamase/dials.refine.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {
@@ -7,7 +7,7 @@ input {
 }
 
 Configuring refiner
-Setting outlier.nproc=72
+Setting outlier.nproc=32
 
 Summary statistics for 106891 observations matched to predictions:
 +-------------------+--------+----------+------------+---------+--------+

diff --git a/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log b/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/betalactamase/dials.reindex.log b/tutorial_data/master/betalactamase/dials.reindex.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 change_of_basis_op = "a+b,-a+b,c"

diff --git a/tutorial_data/master/betalactamase/dials.report.log b/tutorial_data/master/betalactamase/dials.report.log
@@ -9,7 +9,7 @@ Analysing strong spots
  Selected 95428 strong reflections.........................................0.03s
 Analysing reflection centroids
  Removing 2059 partial reflections
- Selected 311827 summation-integrated reflections..........................0.07s
+ Selected 311827 summation-integrated reflections..........................0.06s
  Analysing centroid differences with I/Sigma > 10
  Analysing centroid differences in x/y with I/Sigma > 10
  Analysing centroid differences in z with I/Sigma > 10

diff --git a/tutorial_data/master/betalactamase/dials.scale.log b/tutorial_data/master/betalactamase/dials.scale.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 input {
   experiments = symmetrized.expt
@@ -67,7 +67,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 3.61
+Time taken for refinement 3.41
 
 Refinement steps:
 +--------+--------+----------+
@@ -125,7 +125,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 1.03
+Time taken for refinement 0.95
 
 Refinement steps:
 +--------+--------+----------+
@@ -177,7 +177,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 3.66
+Time taken for refinement 3.46
 
 Refinement steps:
 +--------+--------+----------+
@@ -198,7 +198,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 1.15
+Time taken for refinement 1.09
 
 Refinement steps:
 +--------+--------+----------+
@@ -248,7 +248,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 19.1684s 
+Total time taken: 17.9283s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/betalactamase/dials.scale_cut.log b/tutorial_data/master/betalactamase/dials.scale_cut.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 cut_data {
   d_min = 1.4
@@ -68,7 +68,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 1.00
+Time taken for refinement 0.96
 
 Refinement steps:
 +--------+--------+----------+
@@ -111,7 +111,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 0.67
+Time taken for refinement 0.63
 
 Refinement steps:
 +--------+--------+----------+
@@ -161,7 +161,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 2.37
+Time taken for refinement 2.28
 
 Refinement steps:
 +--------+--------+----------+
@@ -180,7 +180,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 1.12
+Time taken for refinement 1.09
 
 Refinement steps:
 +--------+--------+----------+
@@ -230,7 +230,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 13.5319s 
+Total time taken: 12.7259s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/betalactamase/dials.symmetry.log b/tutorial_data/master/betalactamase/dials.symmetry.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update
@@ -1 +1 @@
-2024-W13
+2024-W14
diff --git a/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log b/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log
@@ -5,7 +5,7 @@ input {
   reflections = scaled.refl
 }
 
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 Read 176235 predicted reflections
 Selected 174263 scaled reflections
 Removing 47 Wilson outliers with E^2 >= 16.0

diff --git a/tutorial_data/master/mpro_x0692/dials.find_spots.log b/tutorial_data/master/mpro_x0692/dials.find_spots.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 spotfinder {

diff --git a/tutorial_data/master/mpro_x0692/dials.import.log b/tutorial_data/master/mpro_x0692/dials.import.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/mpro_x0692/dials.index.log b/tutorial_data/master/mpro_x0692/dials.index.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 input {

diff --git a/tutorial_data/master/mpro_x0692/dials.integrate.log b/tutorial_data/master/mpro_x0692/dials.integrate.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 integration {
   mp {
@@ -123,8 +123,8 @@ Modelling reflection profiles
  Split 27 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -548,12 +548,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for reference profile formation
 +-------------------+---------------+
-| Read time         | 18.51 seconds |
-| Extract time      | 0.60 seconds  |
-| Pre-process time  | 0.02 seconds  |
-| Process time      | 9.45 seconds  |
+| Read time         | 15.29 seconds |
+| Extract time      | 0.41 seconds  |
+| Pre-process time  | 0.03 seconds  |
+| Process time      | 8.50 seconds  |
 | Post-process time | 0.00 seconds  |
-| Total time        | 28.49 seconds |
+| Total time        | 24.36 seconds |
 +-------------------+---------------+
 
 ================================================================================
@@ -563,8 +563,8 @@ Integrating reflections
  Split 681 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.3 GB
 
 Processing reflections in the following blocks of images:
@@ -1084,12 +1084,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for integration
 +-------------------+----------------+
-| Read time         | 22.82 seconds  |
-| Extract time      | 6.61 seconds   |
-| Pre-process time  | 0.27 seconds   |
-| Process time      | 141.42 seconds |
+| Read time         | 16.39 seconds  |
+| Extract time      | 6.04 seconds   |
+| Pre-process time  | 0.26 seconds   |
+| Process time      | 129.15 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 172.12 seconds |
+| Total time        | 152.77 seconds |
 +-------------------+----------------+
 
 Removing 22837 unintegrated reflections of 199395 total

diff --git a/tutorial_data/master/mpro_x0692/dials.refine.log b/tutorial_data/master/mpro_x0692/dials.refine.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 refinement {
@@ -12,7 +12,7 @@ input {
 }
 
 Configuring refiner
-Setting outlier.nproc=72
+Setting outlier.nproc=32
 
 Summary statistics for 20973 observations matched to predictions:
 +-------------------+---------+----------+-----------+---------+--------+

diff --git a/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log b/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 best_monoclinic_beta = False

diff --git a/tutorial_data/master/mpro_x0692/dials.reindex.log b/tutorial_data/master/mpro_x0692/dials.reindex.log
@@ -1,4 +1,4 @@
-DIALS 3.dev.1109-g5dd0b6cbf
+DIALS 3.dev.1091-g5dd0b6cbf-release
 The following parameters have been modified:
 
 change_of_basis_op = "-b-2*c,-b,-a"

diff --git a/tutorial_data/master/mpro_x0692/dials.report.log b/tutorial_data/master/mpro_x0692/dials.report.log
@@ -9,7 +9,7 @@ Analysing strong spots
  Selected 16901 strong reflections.........................................0.01s
 Analysing reflection centroids
  Removing 3840 partial reflections
- Selected 164996 summation-integrated reflections..........................0.04s
+ Selected 164996 summation-integrated reflections..........................0.03s
  Analysing centroid differences with I/Sigma > 10
  Analysing centroid differences in x/y with I/Sigma > 10
  Analysing centroid differences in z with I/Sigma > 10
@@ -24,7 +24,7 @@ Analysing reflection intensities
  Analysing distribution of partialities
  Analysing QE map
 Analysing reference profiles
- Selected 166941 integrated reflections....................................0.04s
+ Selected 166941 integrated reflections....................................0.03s
  Analysing reference profile distribution vs x/y
  Analysing reference profile distribution vs z
  Analysing reflection correlations vs resolution