GMPavanLab/SOAPify issues and pull requests

#88 - Bump version.

Pull Request - State: closed - Opened by andrewtarzia about 1 year ago

#87 - Rename to cpctools, attempt 2.

Pull Request - State: closed - Opened by andrewtarzia about 1 year ago

#86 - Revert "Renaming to cpctools"

Pull Request - State: closed - Opened by andrewtarzia about 1 year ago

#85 - Renaming to cpctools

Pull Request - State: closed - Opened by andrewtarzia about 1 year ago

#84 - Can't open attribute (can't locate attribute: 'l_max') when running timeSOAP.ipynb

Issue - State: open - Opened by phys-chem over 1 year ago - 3 comments
Labels: question

#83 - Mismatching in labels of clusters and transition matrix

Issue - State: open - Opened by martanit over 1 year ago - 2 comments

#82 - Allow for atom selection in functions for easier usability

Issue - State: closed - Opened by MikkelDA over 1 year ago - 2 comments
Labels: documentation, enhancement

#81 - release0.1

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#80 - Precision handling and citations

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#79 - Corrected the examples

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#78 - Adde a new exampled and refined some simple rhings in the documentation

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#77 - Adding examples

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#76 - Adding tempSOAP and LENS to SOAPify

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#75 - Used pylint to improve code readability and correctness

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#74 - Better time analysis

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#73 - Changelog clarification

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#72 - Give the user the choice of precision to use, defaulting to float64

Issue - State: closed - Opened by Iximiel almost 2 years ago
Labels: enhancement

#71 - doOverride in SOAPify.Saponify.saponify needs to act also on settings like the chunks

Issue - State: closed - Opened by Iximiel almost 2 years ago - 1 comment
Labels: enhancement

#70 - added coveralls.io

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#69 - Renaming the package cpctool, for posting it on pypi

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#68 - Added python 3.10 compatibility

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#67 - Now we should see the flyout in RTD

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#66 - trying to set up a fix for the rtd flyout

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#65 - Compact workflow

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#64 - Experiment: trying to compact the workflow of the PR in steps

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#63 - Repackaging

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#62 - Removed the unused reference maker

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#61 - Creating an easier interface for hdf5 files

Issue - State: open - Opened by Iximiel almost 2 years ago - 1 comment
Labels: enhancement

#60 - now with double precision

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#59 - Problem with the flyout in RTD

Issue - State: closed - Opened by Iximiel almost 2 years ago

#58 - Reorganize the structure

Issue - State: closed - Opened by Iximiel almost 2 years ago

#57 - Compact HDF5er into SOAPify

Issue - State: closed - Opened by Iximiel almost 2 years ago

#56 - Removing the old ReferenceMaker

Issue - State: closed - Opened by Iximiel almost 2 years ago

#55 - Passing to 64-bit float for SOAP distances

Issue - State: closed - Opened by Iximiel almost 2 years ago

#54 - Toward 0.1.0

Issue - State: closed - Opened by Iximiel almost 2 years ago
Labels: enhancement

#53 - welcome to version 0.0.5!

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#52 - 39 bug in soap classify

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#51 - Improved test coverage

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#50 - resolved bug from issue

Pull Request - State: closed - Opened by Iximiel almost 2 years ago

#49 - Box not updating

Issue - State: closed - Opened by martanit almost 2 years ago
Labels: bug

#48 - Test: having at least a 95% of coverage

Issue - State: closed - Opened by Iximiel about 2 years ago
Labels: enhancement

#47 - mergeReferences works!

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#46 - Setting up for pubblication

Pull Request - State: closed - Opened by Iximiel about 2 years ago
Labels: enhancement

#45 - added badge, now rtd whould work, for real

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#44 - let readthedocs work on versions

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#43 - adding the coverall badge to the readme

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#42 - Rationalizing CI

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#41 - Change in how CI set up documentation

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#40 - Some QoL modification in documentation

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#39 - BUG in SOAP classify

Issue - State: closed - Opened by Iximiel about 2 years ago
Labels: bug

#38 - Update documentation.yml

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#37 - Update Readme.md

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#36 - Setting up CI for documentation

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#35 - SOAPbase.py returned int instead of float

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#34 - Create CI for updating the documentation and add a gh page

Issue - State: closed - Opened by Iximiel about 2 years ago
Labels: documentation, enhancement

#33 - 32 refactor tests

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#32 - Refactor tests

Issue - State: closed - Opened by Iximiel about 2 years ago
Labels: enhancement

#31 - Set up tests and functionality for non constant boxes in export xyz

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#30 - I need to remove these not-file chanching conflicts

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#29 - Refiningmda2exyz

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#28 - 26 add mda to extxyz

Pull Request - State: closed - Opened by Iximiel about 2 years ago
Labels: enhancement

#27 - Now SOAP engines are optional

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#26 - Add mda-to-extxyz

Issue - State: closed - Opened by Iximiel about 2 years ago
Labels: enhancement

#25 - I need to change the action to reflect the new build settings

Issue - State: closed - Opened by Iximiel about 2 years ago - 1 comment
Labels: bug

#24 - Migrated to hatch

Pull Request - State: closed - Opened by Iximiel about 2 years ago - 1 comment

#23 - Changed requirements

Pull Request - State: closed - Opened by Iximiel about 2 years ago

#22 - costrained the dscribe dependency

Pull Request - State: closed - Opened by Iximiel over 2 years ago

#21 - Adding quippy, rehaul of saponify

Pull Request - State: closed - Opened by Iximiel over 2 years ago
Labels: enhancement

#20 - Enhancement of Saponify

Pull Request - State: closed - Opened by Iximiel over 2 years ago

#19 - Various imporvements

Pull Request - State: closed - Opened by Iximiel over 2 years ago

#18 - [QoL] Add trajectory slice parameter to HDFTo.getXYZfromTrajGroup

Issue - State: closed - Opened by tdewaard over 2 years ago - 1 comment

#17 - add parameter pass from saponify to dscribe

Pull Request - State: closed - Opened by tdewaard over 2 years ago - 2 comments
Labels: enhancement

#16 - Multi atomic dscribe soap

Pull Request - State: closed - Opened by Iximiel over 2 years ago

#15 - Adding ci, experimental

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#14 - Adding residence times calculation

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#13 - Simplified transitionMatrixFromSOAPClassification, closes #10

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#12 - Add continuous integration

Issue - State: closed - Opened by Iximiel almost 3 years ago - 1 comment
Labels: enhancement

#11 - Closes #6 add origin to hdf files

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#10 - Transition matrices should have the error column optional

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: enhancement

#9 - Document HDF5er 0.0.3

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: documentation

#8 - Document Soapify 0.0.3

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: documentation

#7 - Improve documentation and tests for 0.0.3

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: documentation

#6 - Add origin to HDF5 files

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: enhancement

#5 - Easier installation

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#4 - SOAP dimensionality

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#3 - Add tests

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

#2 - Changed the dscribe behaviour

Issue - State: closed - Opened by Iximiel almost 3 years ago
Labels: bug

#1 - Adding test

Pull Request - State: closed - Opened by Iximiel almost 3 years ago

GitHub / GMPavanLab/SOAPify issues and pull requests