Ecosyste.ms: Issues

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GitHub / dgehringer/sqsgenerator issues and pull requests

#40 - :bug: fix #39, adapt to pymatgen's new signature of Structure.to

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

#39 - Valueerror on unspecified file (here: POSCAR)

Issue - State: closed - Opened by ndhamrai about 1 year ago - 3 comments

#38 - Feature callbacks

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

#37 - Feature Information

Issue - State: closed - Opened by khaledb9 over 1 year ago - 10 comments
Labels: enhancement

#36 - Number of A-B bonds for (111)-oriented supercells of N3Al

Issue - State: open - Opened by QQQsupermans almost 2 years ago - 3 comments

#35 - Issue with ASE structure conversion

Issue - State: closed - Opened by abuanand almost 2 years ago - 3 comments

#34 - :pencil2: fixed typo

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

#33 - added bib entry for the corresponding research article

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

#32 - Documentation

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

#31 - Improvements of shell_distance computation and documentation

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

#30 - :white_check_mark: unit tests for core function

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

#29 - Errors in running the simple example provided by the tutorial website

Issue - State: closed - Opened by woshijamess over 2 years ago - 6 comments
Labels: bug

#28 - How to check the number of A-B bonds in sqsgenerator

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

#27 - Configurational entropy

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

#26 - :memo: add examples for analysing existing structures

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

#25 - :recycle: improved API function `make_rank` and `sqs_analyse`

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

#24 - added who uses sqsgen sites

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

#23 - :sparkles: added pyiron support

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

#22 - :sparkles: compatibility for MSVC compiler and Windows

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

#21 - :hammer: removing cmake args for Win builds

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

#20 - :memo: update documentation after release

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

#19 - :heavy_minus_sign: added attrdict fallback

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

#18 - :sparkles: allow to configure `prefactors` and `prefactor_mode`

Pull Request - State: closed - Opened by dgehringer about 3 years ago

#17 - :sparkles: Add "prefactor" configuration option

Pull Request - State: closed - Opened by dgehringer about 3 years ago

#16 - progress bar

Issue - State: closed - Opened by dhoulek about 3 years ago - 1 comment

#15 - Documentation

Pull Request - State: closed - Opened by dgehringer about 3 years ago

#14 - Calculate Warren-Cowley short-range-order

Issue - State: closed - Opened by QQQsupermans over 3 years ago - 5 comments

#13 - :adhesive_bandage: better `default_shells` computation

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#12 - :bug: improve robustness of `default_shells`

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#11 - :boom: allow pinning of atomic species to sublattices

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#10 - :boom: allow for constraining species to specific sublattices

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#9 - :memo: added examples

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#8 - Improve documentation

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#7 - Core remove flattening

Pull Request - State: closed - Opened by dgehringer over 3 years ago

#6 - Defining sublattice composition

Issue - State: closed - Opened by jksebst over 3 years ago - 1 comment

#5 - Fixes for pymatgen 2022.0.0

Pull Request - State: closed - Opened by jan-janssen almost 4 years ago - 2 comments

#4 - setting up the composition flag correctly

Issue - State: closed - Opened by johwag over 5 years ago - 1 comment

#3 - Thread Limit

Issue - State: closed - Opened by jan-janssen over 5 years ago - 1 comment

#2 - Issue with building sqsgenerator

Issue - State: closed - Opened by jan-janssen over 5 years ago

#1 - License

Issue - State: closed - Opened by jan-janssen over 5 years ago