All notable changes to this project will be documented in this file.
The format is based on Keep a Changelog.
@@ -247,10 +247,10 @@ Bug fixes: -1.6.3 - 2020-09-28¶ -New features:¶ +1.6.3 - 2020-09-28¶ + +New features:¶ Add annotations to plotAdaptive, which show the origin (epoch, trajectory and snapshot) of the plot points @@ -260,8 +260,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug ignoring ligandName parameter in the simulation block @@ -281,10 +281,10 @@ Behaviour changes from previous version: -1.6.2 - 2019-07-24¶ -New features:¶ +1.6.2 - 2019-07-24¶ + +New features:¶ Add possibility to generate cylinder box from pdb @@ -292,8 +292,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug restarting MD simulation with constraints @@ -303,8 +303,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version: - -1.6.1 - 2019-04-26¶ -New features:¶ +1.6.1 - 2019-04-26¶ + +New features:¶ Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/adaptiveSampling.html b/docs/_modules/AdaptivePELE/adaptiveSampling.html index 4a91020d..e772848f 100644 --- a/docs/_modules/AdaptivePELE/adaptiveSampling.html +++ b/docs/_modules/AdaptivePELE/adaptiveSampling.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html index 0f5e281a..93a23dfb 100644 --- a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html +++ b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/correctRMSD.html b/docs/_modules/AdaptivePELE/analysis/correctRMSD.html index 4be6cb41..d30ae4f2 100644 --- a/docs/_modules/AdaptivePELE/analysis/correctRMSD.html +++ b/docs/_modules/AdaptivePELE/analysis/correctRMSD.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/foldersFirstBindingEvent.html b/docs/_modules/AdaptivePELE/analysis/foldersFirstBindingEvent.html index e6d6ae6f..a7dd585a 100644 --- a/docs/_modules/AdaptivePELE/analysis/foldersFirstBindingEvent.html +++ b/docs/_modules/AdaptivePELE/analysis/foldersFirstBindingEvent.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/makePNGs.html b/docs/_modules/AdaptivePELE/analysis/makePNGs.html index 30e3c4a4..2a3bd402 100644 --- a/docs/_modules/AdaptivePELE/analysis/makePNGs.html +++ b/docs/_modules/AdaptivePELE/analysis/makePNGs.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/numberOfClusters.html b/docs/_modules/AdaptivePELE/analysis/numberOfClusters.html index 2461930d..760aedb5 100644 --- a/docs/_modules/AdaptivePELE/analysis/numberOfClusters.html +++ b/docs/_modules/AdaptivePELE/analysis/numberOfClusters.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/plotAdaptive.html b/docs/_modules/AdaptivePELE/analysis/plotAdaptive.html index aa54cf37..e54c15f5 100644 --- a/docs/_modules/AdaptivePELE/analysis/plotAdaptive.html +++ b/docs/_modules/AdaptivePELE/analysis/plotAdaptive.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/writeClusteringStructures.html b/docs/_modules/AdaptivePELE/analysis/writeClusteringStructures.html index 26219496..562fbae3 100644 --- a/docs/_modules/AdaptivePELE/analysis/writeClusteringStructures.html +++ b/docs/_modules/AdaptivePELE/analysis/writeClusteringStructures.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/automateRoundsAdaptive.html b/docs/_modules/AdaptivePELE/automateRoundsAdaptive.html index aff28801..bfe76eca 100644 --- a/docs/_modules/AdaptivePELE/automateRoundsAdaptive.html +++ b/docs/_modules/AdaptivePELE/automateRoundsAdaptive.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/clustering/clustering.html b/docs/_modules/AdaptivePELE/clustering/clustering.html index 5fb3bff8..c766c0ef 100644 --- a/docs/_modules/AdaptivePELE/clustering/clustering.html +++ b/docs/_modules/AdaptivePELE/clustering/clustering.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/clustering/clusteringTypes.html b/docs/_modules/AdaptivePELE/clustering/clusteringTypes.html index caa67714..8f05457d 100644 --- a/docs/_modules/AdaptivePELE/clustering/clusteringTypes.html +++ b/docs/_modules/AdaptivePELE/clustering/clusteringTypes.html @@ -63,7 +63,7 @@ - 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v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/simulation/simulationrunner.html b/docs/_modules/AdaptivePELE/simulation/simulationrunner.html index d95cd86e..7638e741 100644 --- a/docs/_modules/AdaptivePELE/simulation/simulationrunner.html +++ b/docs/_modules/AdaptivePELE/simulation/simulationrunner.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/spawning/densitycalculator.html b/docs/_modules/AdaptivePELE/spawning/densitycalculator.html index 070ae9ca..282411c1 100644 --- a/docs/_modules/AdaptivePELE/spawning/densitycalculator.html +++ b/docs/_modules/AdaptivePELE/spawning/densitycalculator.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/spawning/densitycalculatortypes.html b/docs/_modules/AdaptivePELE/spawning/densitycalculatortypes.html index fc9a02b5..3065bbdc 100644 --- a/docs/_modules/AdaptivePELE/spawning/densitycalculatortypes.html +++ b/docs/_modules/AdaptivePELE/spawning/densitycalculatortypes.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/spawning/spawning.html b/docs/_modules/AdaptivePELE/spawning/spawning.html index d2d03673..72d86313 100644 --- a/docs/_modules/AdaptivePELE/spawning/spawning.html +++ b/docs/_modules/AdaptivePELE/spawning/spawning.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/spawning/spawningTypes.html b/docs/_modules/AdaptivePELE/spawning/spawningTypes.html index 4bdad5a7..41e12ba5 100644 --- a/docs/_modules/AdaptivePELE/spawning/spawningTypes.html +++ b/docs/_modules/AdaptivePELE/spawning/spawningTypes.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/utilities/clusteringUtilities.html b/docs/_modules/AdaptivePELE/utilities/clusteringUtilities.html index c9ca964b..8ecc1ac2 100644 --- a/docs/_modules/AdaptivePELE/utilities/clusteringUtilities.html +++ b/docs/_modules/AdaptivePELE/utilities/clusteringUtilities.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/utilities/utilities.html b/docs/_modules/AdaptivePELE/utilities/utilities.html index 0dd7ec66..5384e170 100644 --- a/docs/_modules/AdaptivePELE/utilities/utilities.html +++ b/docs/_modules/AdaptivePELE/utilities/utilities.html @@ -63,7 +63,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Add annotations to plotAdaptive, which show the origin (epoch, trajectory and snapshot) of the plot points @@ -260,8 +260,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug ignoring ligandName parameter in the simulation block @@ -281,10 +281,10 @@ Behaviour changes from previous version: -1.6.2 - 2019-07-24¶ -New features:¶ +1.6.2 - 2019-07-24¶ + +New features:¶ Add possibility to generate cylinder box from pdb @@ -292,8 +292,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug restarting MD simulation with constraints @@ -303,8 +303,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version: - -1.6.1 - 2019-04-26¶ -New features:¶ +1.6.1 - 2019-04-26¶ + +New features:¶ Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Fix bug ignoring ligandName parameter in the simulation block @@ -281,10 +281,10 @@ Behaviour changes from previous version: -1.6.2 - 2019-07-24¶ -New features:¶ +1.6.2 - 2019-07-24¶ + +New features:¶ Add possibility to generate cylinder box from pdb @@ -292,8 +292,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug restarting MD simulation with constraints @@ -303,8 +303,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version: - -1.6.1 - 2019-04-26¶ -New features:¶ +1.6.1 - 2019-04-26¶ + +New features:¶ Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Add possibility to generate cylinder box from pdb @@ -292,8 +292,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug restarting MD simulation with constraints @@ -303,8 +303,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version: - -1.6.1 - 2019-04-26¶ -New features:¶ +1.6.1 - 2019-04-26¶ + +New features:¶ Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Fix bug restarting MD simulation with constraints @@ -303,8 +303,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version: - -1.6.1 - 2019-04-26¶ -New features:¶ +1.6.1 - 2019-04-26¶ + +New features:¶ Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Allow PELE equilibration to run without a box @@ -316,10 +316,10 @@ Behaviour changes from previous version:
Add cylindrical box for MD @@ -328,8 +328,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Fix bug selecting topolgies for odd number of initial conditions @@ -339,8 +339,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version: - -1.6 - 2019-02-19¶ -New features:¶ +1.6 - 2019-02-19¶ + +New features:¶ Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Now the MSMClustering with PELE simulation repeats the rejected steps @@ -348,10 +348,10 @@ Behaviour changes from previous version:
Add the possibility of running MD simulations using OpenMM @@ -365,8 +365,8 @@ New features: -Bug fixes:¶ + +Bug fixes:¶ Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Fix bug in PELE equilibration when number of initial structures selected @@ -378,8 +378,8 @@ Bug fixes: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version: - -1.5.2 - 2018-08-13¶ -New features:¶ +1.5.2 - 2018-08-13¶ + +New features:¶ AdaptivePELE can now be installed through pip - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Restructured a good part of the code in the adaptiveSampling main @@ -396,18 +396,18 @@ Behaviour changes from previous version:
AdaptivePELE can now be installed through pip
Fix bug in setup.py in environments without cython @@ -415,18 +415,18 @@ Bug fixes: -1.5.1 - 2018-06-07¶ -New features:¶ +1.5.1 - 2018-06-07¶ + +New features:¶ The extractCoords script now works seemesly with pdb or xtc trajectories - -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
The extractCoords script now works seemesly with pdb or xtc trajectories
Improve the speed of handling xtc trajectories by switching to the @@ -436,8 +436,8 @@ Behaviour changes from previous version:
Fix several bugs in extractCoords script @@ -445,10 +445,10 @@ Bug fixes: -1.5 - 2018-05-11¶ -New features:¶ +1.5 - 2018-05-11¶ + +New features:¶ Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Make code compatible with python2 and python3 @@ -460,8 +460,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Change rmsd and be otions of plotAdaptive to lines and points @@ -474,8 +474,8 @@ Behaviour changes from previous version:
Fix bug in alternative structure when a cluster had no other structure @@ -485,10 +485,10 @@ Bug fixes: -1.4.2 - 2018-03-02¶ -New features:¶ +1.4.2 - 2018-03-02¶ + +New features:¶ Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Added null spawning calculator @@ -496,8 +496,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\u2013 Package Description","analysis Package","atomset Package","clustering Package","simulation Package","spawning Package","utilities Package","validator Package","Changelog","Frequently Asked Questions","User Manual","Welcome to AdaptivePELE\u2019s 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\ No newline at end of file
Improvements in REAP spawning @@ -507,8 +507,8 @@ Behaviour changes from previous version:
Various bug fixes @@ -516,10 +516,10 @@ Bug fixes: -1.4 - 2018-01-30¶ -New features:¶ +1.4 - 2018-01-30¶ + +New features:¶ Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Added scripts plot3DNetwork, plotSpawningClusters for better @@ -532,8 +532,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Moved buildRevTransitionMatrixFunction to Cython code (speed-up of up to @@ -541,8 +541,8 @@ Behaviour changes from previous version:
Fixed minor bug in controlFileValidator @@ -552,10 +552,10 @@ Bug fixes: -1.3 - 2017-06-01¶ -New features:¶ +1.3 - 2017-06-01¶ + +New features:¶ Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Added script to reconstruct precise path to a given snapshot @@ -567,16 +567,16 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Change names of clustering in control file - -Bug fixes:¶ + +Bug fixes:¶ Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/adaptiveSampling.html b/docs/_modules/AdaptivePELE/adaptiveSampling.html index 4a91020d..e772848f 100644 --- a/docs/_modules/AdaptivePELE/adaptiveSampling.html +++ b/docs/_modules/AdaptivePELE/adaptiveSampling.html @@ -63,7 +63,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Change names of clustering in control file
Minor bug fixes in scripts to calculate free energies @@ -586,10 +586,10 @@ Bug fixes: -1.2 - 2017-05-09¶ -New features:¶ +1.2 - 2017-05-09¶ + +New features:¶ Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/adaptiveSampling.html b/docs/_modules/AdaptivePELE/adaptiveSampling.html index 4a91020d..e772848f 100644 --- a/docs/_modules/AdaptivePELE/adaptiveSampling.html +++ b/docs/_modules/AdaptivePELE/adaptiveSampling.html @@ -63,7 +63,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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Added conformation network and first discovery tree to improve @@ -606,8 +606,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/adaptiveSampling.html b/docs/_modules/AdaptivePELE/adaptiveSampling.html index 4a91020d..e772848f 100644 --- a/docs/_modules/AdaptivePELE/adaptiveSampling.html +++ b/docs/_modules/AdaptivePELE/adaptiveSampling.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html index 0f5e281a..93a23dfb 100644 --- a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html +++ b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html @@ -63,7 +63,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Alternative structures are stored in a priority queue with the priority @@ -616,8 +616,8 @@ Behaviour changes from previous version:
Fix bug in spawning of alternative structures, was not calling the new @@ -628,10 +628,10 @@ Bug fixes: -1.1 - 2017-02-17¶ -New features:¶ +1.1 - 2017-02-17¶ + +New features:¶ Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Follow proper packaging conventions for Python packaging @@ -641,8 +641,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version: - -1.0 - 2017-01-19¶ -New features:¶ +1.0 - 2017-01-19¶ + +New features:¶ Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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\ No newline at end of file
Atomset package implemented in Cython (faster) @@ -651,10 +651,10 @@ Behaviour changes from previous version:
Added support for symmetry with contactMap @@ -668,8 +668,8 @@ New features: -Behaviour changes from previous version:¶ + +Behaviour changes from previous version:¶ Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version: - -Bug fixes:¶ + +Bug fixes:¶ Fixed bug of incorrect atom consideration in symmetries diff --git a/docs/Problems.html b/docs/Problems.html index 8deb0637..1a54bc7c 100644 --- a/docs/Problems.html +++ b/docs/Problems.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/UserManual.html b/docs/UserManual.html index 0e78f1ea..81a1884a 100644 --- a/docs/UserManual.html +++ b/docs/UserManual.html @@ -64,7 +64,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/adaptiveSampling.html b/docs/_modules/AdaptivePELE/adaptiveSampling.html index 4a91020d..e772848f 100644 --- a/docs/_modules/AdaptivePELE/adaptiveSampling.html +++ b/docs/_modules/AdaptivePELE/adaptiveSampling.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html index 0f5e281a..93a23dfb 100644 --- a/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html +++ b/docs/_modules/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.html @@ -63,7 +63,7 @@ - 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XXX - Unreleased .. ---------------- -1.7 - Unreleased +1.7 - 2021-02-11 ---------------- New features: diff --git a/docs/genindex.html b/docs/genindex.html index 7b7460fd..00262aab 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 diff --git a/docs/index.html b/docs/index.html index 7d4accb4..42039226 100644 --- a/docs/index.html +++ b/docs/index.html @@ -63,7 +63,7 @@ - v1.6.3 + v1.7 @@ -181,20 +181,20 @@ ContentsChangelog -1.7 - Unreleased -1.6.3 - 2020-09-28 -1.6.2 - 2019-07-24 -1.6.1 - 2019-04-26 -1.6 - 2019-02-19 -1.5.2 - 2018-08-13 -1.5.1 - 2018-06-07 -1.5 - 2018-05-11 -1.4.2 - 2018-03-02 -1.4 - 2018-01-30 -1.3 - 2017-06-01 -1.2 - 2017-05-09 -1.1 - 2017-02-17 -1.0 - 2017-01-19 +1.7 - 2021-02-11 +1.6.3 - 2020-09-28 +1.6.2 - 2019-07-24 +1.6.1 - 2019-04-26 +1.6 - 2019-02-19 +1.5.2 - 2018-08-13 +1.5.1 - 2018-06-07 +1.5 - 2018-05-11 +1.4.2 - 2018-03-02 +1.4 - 2018-01-30 +1.3 - 2017-06-01 +1.2 - 2017-05-09 +1.1 - 2017-02-17 +1.0 - 2017-01-19 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Changed quadratic function for continuous @@ -677,8 +677,8 @@ Behaviour changes from previous version:
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