Ecosyste.ms: Issues

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

GitHub / lsmo-epfl/aiida-raspa issues and pull requests

#73 - Add support for `aiida-core==2.X`

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

#72 - First attempts at fixing CI

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

#71 - bump pytest to read pyproject.toml

Pull Request - State: open - Opened by ltalirz over 3 years ago - 5 comments

#70 - CI: Switch to Github actions

Pull Request - State: closed - Opened by ltalirz over 3 years ago - 2 comments

#69 - switch to github actions

Pull Request - State: closed - Opened by ltalirz over 3 years ago - 1 comment

#68 - Reduce the size of retrieved files

Issue - State: open - Opened by danieleongari about 4 years ago

#67 - AttributeError: module 'pytest' has no attribute 'base_calc_pk'

Issue - State: open - Opened by yakutovicha about 4 years ago - 3 comments
Labels: bug

#66 - Release/1.2.0

Pull Request - State: closed - Opened by yakutovicha about 4 years ago - 1 comment

#65 - Add `output_filename` attribute.

Issue - State: open - Opened by yakutovicha over 4 years ago

#64 - Release 1.1.1

Pull Request - State: closed - Opened by yakutovicha over 4 years ago

#63 - Remove redundant conda activation.

Pull Request - State: closed - Opened by yakutovicha over 4 years ago

#62 - set default resources for RaspaCalculation

Pull Request - State: closed - Opened by ltalirz over 4 years ago - 2 comments

#61 - Add pycifrw as required dependency.

Pull Request - State: closed - Opened by yakutovicha over 4 years ago

#60 - Release 1.1.0

Pull Request - State: closed - Opened by yakutovicha over 4 years ago

#59 - Remove Python2 compatibility.

Pull Request - State: closed - Opened by yakutovicha over 4 years ago

#58 - Consider cations

Pull Request - State: closed - Opened by danieleongari over 4 years ago

#57 - Release 1.0.0

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago

#56 - Base RaspaBaseWorkChain on BaseRestartWorkChain from aiida-core.

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago - 5 comments

#55 - Modify docker base image to aiida-core + simplify travis

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago - 2 comments

#54 - Update the readme to the current state of things.

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago - 1 comment

#53 - Base tests on aiida-core image.

Issue - State: closed - Opened by yakutovicha almost 5 years ago
Labels: enhancement

#52 - Acknowledge Swissuniversities in the README file

Pull Request - State: closed - Opened by borellim almost 5 years ago - 7 comments

#51 - RaspaBaseWorkChain: enable restarts due to timeout:

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago - 6 comments

#50 - Fix typo

Pull Request - State: closed - Opened by danieleongari almost 5 years ago - 1 comment

#49 - fix typo

Pull Request - State: closed - Opened by danieleongari almost 5 years ago - 1 comment

#48 - Allign pre-commit to aiida-core

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago

#47 - add documentation

Pull Request - State: closed - Opened by ltalirz almost 5 years ago - 11 comments

#46 - Add binding calc

Pull Request - State: closed - Opened by danieleongari almost 5 years ago - 3 comments

#45 - Incompatibility in pre-commit requirements

Issue - State: closed - Opened by danieleongari almost 5 years ago

#44 - fix the check_gemc_box

Pull Request - State: closed - Opened by pzarabadip almost 5 years ago

#43 - Release 1.0.0a3

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago

#42 - Release 1.0.0a3

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago

#41 - Add readthedocs

Issue - State: closed - Opened by yakutovicha almost 5 years ago - 1 comment
Labels: docs

#40 - base_binary_restart is hanging under pytest

Issue - State: open - Opened by yakutovicha almost 5 years ago
Labels: bug

#39 - Fixtures -> fixers

Pull Request - State: closed - Opened by yakutovicha almost 5 years ago - 2 comments

#38 - Fix mg issue

Pull Request - State: closed - Opened by danieleongari almost 5 years ago

#37 - fix conversion factor label mg/g

Pull Request - State: closed - Opened by danieleongari almost 5 years ago - 3 comments

#36 - Conversion to g/g is in reality to mg/g

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

#35 - Release 1.0.0a2

Pull Request - State: closed - Opened by yakutovicha about 5 years ago

#34 - Move tests to the pytest framework.

Pull Request - State: closed - Opened by yakutovicha about 5 years ago - 4 comments

#33 - Remove multiply_unit_cell function

Pull Request - State: closed - Opened by yakutovicha about 5 years ago

#32 - Improve examples

Pull Request - State: closed - Opened by danieleongari about 5 years ago

#31 - Add coveralls, and build (travis) bandges

Issue - State: closed - Opened by yakutovicha about 5 years ago
Labels: docs

#30 - Add force field builder

Issue - State: closed - Opened by yakutovicha about 5 years ago
Labels: enhancement, feature

#29 - Add coveralls

Issue - State: closed - Opened by yakutovicha about 5 years ago
Labels: enhancement

#28 - Move examples to pytest framework

Issue - State: closed - Opened by yakutovicha about 5 years ago
Labels: enhancement

#27 - replace units with unit

Pull Request - State: closed - Opened by yakutovicha about 5 years ago - 1 comment

#26 - Keep consistency: unit/units

Issue - State: closed - Opened by danieleongari about 5 years ago - 1 comment

#25 - finalized base workchains with examples

Pull Request - State: closed - Opened by pzarabadip about 5 years ago - 2 comments

#24 - Develop

Pull Request - State: closed - Opened by yakutovicha about 5 years ago

#23 - Modify the README before the 1.0 release

Issue - State: closed - Opened by yakutovicha about 5 years ago
Labels: docs

#22 - Fixed test

Pull Request - State: closed - Opened by danieleongari about 5 years ago - 2 comments

#21 - Add travis

Pull Request - State: closed - Opened by yakutovicha about 5 years ago

#20 - Two fixes and an added feature to parser

Pull Request - State: closed - Opened by pzarabadip over 5 years ago - 1 comment

#19 - Bugfix: setting -> settings

Pull Request - State: closed - Opened by kjappelbaum over 5 years ago - 1 comment

#18 - Parser improvement for Enthalpy of adsorption

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

#17 - Fixed unit cell expansion (perp. widths) and disabled "convert NaN in None"

Pull Request - State: closed - Opened by danieleongari over 5 years ago - 2 comments

#16 - aiida 1.0 migration

Pull Request - State: closed - Opened by yakutovicha over 5 years ago

#15 - Start migration to AiiDA 1.0

Pull Request - State: closed - Opened by pzarabadip over 5 years ago - 1 comment

#14 - Make unit cell expansion optional in base workchain

Issue - State: closed - Opened by kjappelbaum over 5 years ago - 1 comment
Labels: enhancement, feature

#13 - Automatic retrieval based on input

Issue - State: open - Opened by kjappelbaum over 5 years ago
Labels: enhancement, feature, discussion

#12 - Perform some validation

Issue - State: open - Opened by kjappelbaum over 5 years ago - 2 comments
Labels: enhancement, feature

#11 - Parse more data

Issue - State: open - Opened by kjappelbaum over 5 years ago
Labels: enhancement, feature

#10 - Fixed 2*cutoff

Pull Request - State: closed - Opened by danieleongari over 5 years ago - 1 comment

#9 - Log RASPA warnings, write .cif files in RASPA-stable format

Pull Request - State: closed - Opened by kjappelbaum over 5 years ago - 5 comments

#8 - Add a possibility to specify multiple block pocket for different adsorbates

Issue - State: closed - Opened by yakutovicha almost 6 years ago - 1 comment
Labels: enhancement

#7 - Improve readme

Issue - State: closed - Opened by yakutovicha almost 6 years ago - 1 comment

#6 - Make test examples use "click"

Issue - State: closed - Opened by yakutovicha almost 6 years ago

#5 - Added: framework 0 and cell multiplication

Pull Request - State: closed - Opened by danieleongari almost 6 years ago - 1 comment

#4 - Consider to provide input components as a dictionary instead of list

Issue - State: closed - Opened by yakutovicha almost 6 years ago - 1 comment

#3 - "Average Widom Rosenbluth-weight" not parsed

Issue - State: closed - Opened by kdeeg about 6 years ago - 2 comments

#2 - Missing MANIFEST.in

Issue - State: closed - Opened by giovannipizzi about 6 years ago - 2 comments

#1 - add rudimentary readme

Pull Request - State: closed - Opened by ltalirz almost 7 years ago