Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / molpro/pymolpro issues and pull requests

#62 - violin plot

Pull Request - State: closed - Opened by pjknowles over 1 year ago

#60 - implement max_electrons for database.Database.subset()

Pull Request - State: closed - Opened by pjknowles over 1 year ago

#57 - doc tidy

Pull Request - State: closed - Opened by pjknowles over 1 year ago

#56 - Build database documentation

Pull Request - State: closed - Opened by pjknowles over 1 year ago

#54 - Project.energies() does not always return all energies

Issue - State: closed - Opened by pjknowles almost 2 years ago - 1 comment
Labels: bug

#53 - latex in examples

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

#52 - Rework database.analyse

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

#51 - Resolve #38 by implementing + and += for database.Database

Pull Request - State: closed - Opened by pjknowles almost 2 years ago - 1 comment

#50 - introduce database.units

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

#49 - Document that energies in database.Database are in Hartree units

Issue - State: closed - Opened by pjknowles almost 2 years ago - 1 comment

#48 - Try to diagnose trouble with analysis

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

#47 - extrapolate

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

#46 - load

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

#45 - Migrate to single Database class holding results as well as specification

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

#44 - Add additional references to individual GMTKN55 sets

Issue - State: open - Opened by pjknowles almost 2 years ago

#43 - Introduce GMTKN55_BH76RC

Pull Request - State: closed - Opened by pjknowles almost 2 years ago - 1 comment

#42 - Fix import of GMTKN55_BH76RC

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

#40 - Introduce GMTKN55 database

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

#39 - Abstract library file location into pymolpro.database.library_path()

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

#37 - Store database library in a place which will be installed

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

#36 - First draft of Minnesota_2019

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

#35 - Implement pymolpro.database.Database.subsets

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

#34 - Implement database subsets

Issue - State: closed - Opened by pjknowles almost 2 years ago - 5 comments

#33 - Support alternate open-shell method

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

#32 - support spin and charge in database

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

#30 - Encode spin in database

Issue - State: closed - Opened by pjknowles almost 2 years ago - 1 comment

#28 - Ensure counterpoise is working correctly

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

#27 - Introduce input construction and Database

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

#26 - Continuous Integration

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

#25 - Orbital.axes and Pair.axes

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

#24 - drop python 3.8 and 3.9 support

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

#23 - Documentation

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

#22 - more robust parsing of orbitals for pair

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

#21 - tuple

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

#20 - Develop Lebedev-Mura scaling factors and tests

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

#19 - Orbital.grid() now returns points and weights in [:,4]

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

#18 - unit test

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

#17 - orbital

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

#16 - monitor geometry optimisation

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

#15 - molpro_variables.ipynb corrupt xml output on Windows

Issue - State: closed - Opened by nick-wilson about 2 years ago - 1 comment

#14 - Additions to installation instructions for Windows

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

#13 - Project.variable() can return a dictionary including the value and units

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

#12 - Complete required enhancements to sjef

Issue - State: closed - Opened by pjknowles over 2 years ago

#11 - Provide Project.variable()

Issue - State: closed - Opened by pjknowles over 2 years ago

#10 - Provide Project.input()

Issue - State: closed - Opened by pjknowles over 2 years ago
Labels: enhancement

#9 - Review completeness of documentation

Issue - State: closed - Opened by pjknowles over 2 years ago
Labels: documentation

#8 - Add parentdir_prefix to setup.cfg

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

#7 - Versioning of pymolpro messed up by Conda-forge

Issue - State: closed - Opened by pjknowles over 2 years ago - 8 comments

#5 - doc

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

#4 - start documenting

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

#3 - get rid of clunky MProject construction

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

#2 - docs

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

#1 - Reorganisation

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