nested-fit 5.6.9__tar.gz → 5.7.1.dev130__tar.gz

{nested_fit-5.6.9 → nested_fit-5.7.1.dev130}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nested_fit
-Version: 5.6.9
+Version: 5.7.1.dev130
 Summary: The nested_fit package.
 Author: Martino Trassinelli, Lune Maillard, César Godinho
 Project-URL: Homepage, https://github.com/martinit18/nested_fit
@@ -153,7 +153,7 @@ cd nested_fit
 mkdir -p build
 
 # Configure (and specify install prefix if required)
-cmake -S nested_fit -B build -DOPENMP=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<install_path>
+cmake -B build -DOPENMP=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<install_path>
 
 # Compile and install
 cmake --build build --config Release
@@ -225,7 +225,7 @@ A complete selection of input files example is given in the folder `examples` wh
 It follows a complete description of `nf_input.yaml` file.
 
 ```yaml
-version: 5.6                             # Program version
+version: 5.7                             # Program version
 calculation_mode: DATA                   # Type of calculation
 ```
 The type of calculation is spefified by `calculation_mode` variable. 
@@ -446,21 +446,32 @@ Examples of use of a legacy function can be found in `examples/data_analysis/aaa
 
 ## Present version and history of the past versions
 
-The present version is 5.6.8\
+The present version is 5.7.1\
 New features:
-- New 2D Lennard-Jones functions added
-- New benchmark notebook available
-- New function to visualizing the capacty heat for POTENTIAL calculations
-- Latex input support for compound variable names (i.e. x_{sub})
-- PyPI available development builds
-- PyPI binary distribution for arm64 macOS
-- Optional management of memory of dead points (in RAM or file)
-- Optional writing of dead points information
-- Optional writing of parameter statistics (mean, standard deviation, etc.)
-- Persistent option commands cache
+- Asynchronous parallel search of new points: each thread adds its new point to the main loop without waiting for the search of the other threads.
+This strongly improves the parallel efficiency when the search time of new points is very variable (e.g. Lennard-Jones clusters)
+- Thread private copies of live points and of search data (standard deviations, covariance matrix, clusters) allowing their update during the search of the other threads
+- Lock-free counting of the likelihood calls (faster parallel computation for fast likelihood functions)
+- Cluster analysis using all threads also when called during the parallel search
+- Bug fixes: periodic cluster analysis with slice sampling now performed, exit flags reset between tries, maximum number of steps checked also with suppressed output
+- New Lennard-Jones benchmark (17 atoms) in the benchmark notebook
+- Faster KNN cluster analysis (same clusters, 15-25 times faster): incremental search of the nearest neighbours, union-find merging of the clusters and parallel computation
+- Parallel calculation of the covariance matrix (used by slice sampling)
+- Binary search (bisection) for placing the new live point among the sorted live points
+- Bug fix: possible crash when a cluster analysis is performed during the parallel search of new points
 
 
 Previous versions are:
+- 5.6 New 2D Lennard-Jones functions added \
+New benchmark notebook available \
+New function to visualizing the capacty heat for POTENTIAL calculations \
+Latex input support for compound variable names (i.e. x_{sub}) \
+PyPI available development builds \
+PyPI binary distribution for arm64 macOS \
+Optional management of memory of dead points (in RAM or file) \
+Optional writing of dead points information \
+Optional writing of parameter statistics (mean, standard deviation, etc.) \
+Persistent option commands cache
 - 5.5 New RANDOM_WALK function with detailed balance respected \
 Add PyPI binary distribution for x86_64 macOS\
 Add PyPI binary distribution for multiple linux systems\

{nested_fit-5.6.9 → nested_fit-5.7.1.dev130}/README.md

@@ -128,7 +128,7 @@ cd nested_fit
 mkdir -p build
 
 # Configure (and specify install prefix if required)
-cmake -S nested_fit -B build -DOPENMP=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<install_path>
+cmake -B build -DOPENMP=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<install_path>
 
 # Compile and install
 cmake --build build --config Release
@@ -200,7 +200,7 @@ A complete selection of input files example is given in the folder `examples` wh
 It follows a complete description of `nf_input.yaml` file.
 
 ```yaml
-version: 5.6                             # Program version
+version: 5.7                             # Program version
 calculation_mode: DATA                   # Type of calculation
 ```
 The type of calculation is spefified by `calculation_mode` variable. 
@@ -421,21 +421,32 @@ Examples of use of a legacy function can be found in `examples/data_analysis/aaa
 
 ## Present version and history of the past versions
 
-The present version is 5.6.8\
+The present version is 5.7.1\
 New features:
-- New 2D Lennard-Jones functions added
-- New benchmark notebook available
-- New function to visualizing the capacty heat for POTENTIAL calculations
-- Latex input support for compound variable names (i.e. x_{sub})
-- PyPI available development builds
-- PyPI binary distribution for arm64 macOS
-- Optional management of memory of dead points (in RAM or file)
-- Optional writing of dead points information
-- Optional writing of parameter statistics (mean, standard deviation, etc.)
-- Persistent option commands cache
+- Asynchronous parallel search of new points: each thread adds its new point to the main loop without waiting for the search of the other threads.
+This strongly improves the parallel efficiency when the search time of new points is very variable (e.g. Lennard-Jones clusters)
+- Thread private copies of live points and of search data (standard deviations, covariance matrix, clusters) allowing their update during the search of the other threads
+- Lock-free counting of the likelihood calls (faster parallel computation for fast likelihood functions)
+- Cluster analysis using all threads also when called during the parallel search
+- Bug fixes: periodic cluster analysis with slice sampling now performed, exit flags reset between tries, maximum number of steps checked also with suppressed output
+- New Lennard-Jones benchmark (17 atoms) in the benchmark notebook
+- Faster KNN cluster analysis (same clusters, 15-25 times faster): incremental search of the nearest neighbours, union-find merging of the clusters and parallel computation
+- Parallel calculation of the covariance matrix (used by slice sampling)
+- Binary search (bisection) for placing the new live point among the sorted live points
+- Bug fix: possible crash when a cluster analysis is performed during the parallel search of new points
 
 
 Previous versions are:
+- 5.6 New 2D Lennard-Jones functions added \
+New benchmark notebook available \
+New function to visualizing the capacty heat for POTENTIAL calculations \
+Latex input support for compound variable names (i.e. x_{sub}) \
+PyPI available development builds \
+PyPI binary distribution for arm64 macOS \
+Optional management of memory of dead points (in RAM or file) \
+Optional writing of dead points information \
+Optional writing of parameter statistics (mean, standard deviation, etc.) \
+Persistent option commands cache
 - 5.5 New RANDOM_WALK function with detailed balance respected \
 Add PyPI binary distribution for x86_64 macOS\
 Add PyPI binary distribution for multiple linux systems\