Ecosyste.ms: Issues

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

GitLab.com / FraME-projects/PyFraME issues and pull requests

#124 - Add docs folder and initial embedding Jupyter notebook

Pull Request - State: merged - Opened by JonasProg over 1 year ago

#122 - Implement tensor tools

Pull Request - State: merged - Opened by JonasProg over 1 year ago - 117 comments

#121 - Fix bug in PDE writer selection logic

Pull Request - State: merged - Opened by reinholdt over 1 year ago

#119 - Add PDE-london

Pull Request - State: opened - Opened by reinholdt almost 2 years ago - 2 comments

#118 - Draft: Fix MFCC bug where lone atoms would not be added to the concap

Pull Request - State: opened - Opened by foeroyingur over 2 years ago - 2 comments

#117 - Truncate git hash

Pull Request - State: merged - Opened by reinholdt over 2 years ago

#116 - Add version info to mol files and frame potentials

Pull Request - State: merged - Opened by reinholdt over 2 years ago

#115 - Print version in pelib potential files

Pull Request - State: merged - Opened by reinholdt over 2 years ago - 6 comments

#114 - Add SOL as name for water

Pull Request - State: merged - Opened by foeroyingur almost 3 years ago

#113 - Draft: Major refactoring

Pull Request - State: opened - Opened by foeroyingur almost 3 years ago

#112 - Draft: VeloxChem LoProp interface

Pull Request - State: opened - Opened by xyll313 about 3 years ago - 12 comments

#111 - Add HSD and HSE as amino acid names

Pull Request - State: merged - Opened by reinholdt over 3 years ago - 1 comment

#110 - Fix for PDBs with identical resid, chainid, and resname entries

Pull Request - State: merged - Opened by reinholdt over 3 years ago - 6 comments
Labels: bug

#109 - Final changes for 0.4.0 release

Pull Request - State: merged - Opened by foeroyingur over 3 years ago

#108 - Implement fixes and other preparations for 0.4.0 release

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 3 comments

#107 - Add AMBER Lipid14 and Lipid17 charges

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 9 comments

#106 - Adjust averaged lipid embedding parameters

Pull Request - State: merged - Opened by foeroyingur over 3 years ago

#105 - Read and add potential parameters even if zero

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 12 comments

#104 - Reanalyze bonding when resetting system

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 1 comment

#103 - Enable regex when selecting atoms for fragment splitting

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 12 comments

#102 - Fix reset of the molecular system

Pull Request - State: merged - Opened by foeroyingur over 3 years ago - 1 comment

#101 - WIP: Add support for multiple connected MFCC regions

Pull Request - State: opened - Opened by reinholdt over 3 years ago - 1 comment

#100 - Fix for systems with PDE and standard potential regions 💯

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 3 comments

#99 - Fix non-polarizable density embedding calculations

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 1 comment

#98 - Write mol file in Dalton LoProp calcs (fixes bug in previous commit)

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 2 comments

#97 - Add method that returns remaining fragments

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 5 comments

#96 - Process jobs without ssh when using only a single local machine

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 2 comments

#95 - Reduce cost of PDE calculations

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 19 comments

#94 - Check for write and execute access to scratch directory

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 4 comments

#93 - Simplify region options

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 11 comments

#92 - Remove atomic options

Pull Request - State: merged - Opened by reinholdt about 4 years ago - 3 comments

#91 - Cleanup for 0.3.0 release

Pull Request - State: merged - Opened by foeroyingur over 4 years ago

#90 - Fix element detection problems

Pull Request - State: merged - Opened by reinholdt over 4 years ago - 1 comment

#89 - Add polarizable density embedding (PDE) model

Pull Request - State: merged - Opened by reinholdt over 4 years ago - 1 comment

#88 - Add frequency-dependent LoProp polarizabilities

Pull Request - State: closed - Opened by reinholdt over 4 years ago - 21 comments

#87 - Remove use of Numba and use instead SciPy and NumPy

Pull Request - State: merged - Opened by reinholdt almost 5 years ago - 19 comments
Labels: suggestion

#86 - Add element guessing to pdb file reader

Pull Request - State: merged - Opened by reinholdt about 5 years ago - 16 comments

#85 - Search for terminal parameters if non-terminal parameters are not found

Pull Request - State: merged - Opened by reinholdt about 5 years ago - 1 comment

#84 - Fix error in Thole damping code

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

#83 - Update CP3 info

Pull Request - State: merged - Opened by foeroyingur over 5 years ago - 1 comment

#82 - Fix uniquification of bonded fragments when adding fragments

Pull Request - State: merged - Opened by foeroyingur over 5 years ago - 1 comment

#81 - Fix Dalton LoProp polarizability calculations

Pull Request - State: merged - Opened by foeroyingur almost 6 years ago - 1 comment

#80 - Fix wrong settings in Dalton LoProp polarizability calculations

Pull Request - State: merged - Opened by foeroyingur almost 6 years ago - 1 comment

#79 - Update to latest parameters for pfp

Pull Request - State: merged - Opened by reinholdt almost 6 years ago - 1 comment

#78 - Get fragments improvement

Pull Request - State: merged - Opened by reinholdt about 6 years ago - 4 comments
Labels: enhancement

#77 - Get coverage percent from test-3.6 job

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 1 comment

#76 - Custom configuration of codecov.io integration

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 1 comment

#75 - Separate codecov upload from test job

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 1 comment

#74 - Move custom exceptions to module level

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 1 comment

#72 - Fix getting fragments by number

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#71 - Uniquify list of bonded fragments when adding fragments

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 3 comments

#70 - Several minor fixes and adjustments

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#68 - Code coverage reports

Pull Request - State: merged - Opened by foeroyingur about 6 years ago - 1 comment

#67 - Add Pipfile and require Python >= 3.6 plus cleanup

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#66 - Add description content type to setup.py

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#65 - Preparations for 0.2.0 release

Pull Request - State: merged - Opened by foeroyingur about 6 years ago
Labels: documentation

#64 - Find free communication port

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#63 - Update code quality job

Pull Request - State: merged - Opened by foeroyingur about 6 years ago

#62 - Add Python 3.7 pipeline

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#61 - Fix naming bug when adding hydrogen link atoms

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#60 - WIP: New exclusion-list-type for MFCC regions

Pull Request - State: closed - Opened by foeroyingur over 6 years ago

#59 - Improve error message

Pull Request - State: merged - Opened by foeroyingur over 6 years ago - 3 comments

#58 - Skip neighbours if not in region when building excl lists

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#57 - Modify default bond detection threshold factor

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#56 - Adjust radius of typical ions

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#55 - Add lipid parameters

Pull Request - State: merged - Opened by reinholdt over 6 years ago - 7 comments

#54 - Updated PEP parameters

Pull Request - State: merged - Opened by erikkjellgren over 6 years ago

#53 - Fix bug in exclusion lists

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#52 - Redistribute surplus charge of MFCC-treated regions

Pull Request - State: merged - Opened by reinholdt over 6 years ago - 19 comments

#51 - Improve element lookup

Pull Request - State: merged - Opened by reinholdt over 6 years ago - 2 comments

#50 - Fix error for non-existant LD_LIBRARY_PATH environment variable

Pull Request - State: merged - Opened by reinholdt over 6 years ago

#49 - Reformat changelog from rst to markdown

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#48 - Use .DIRECT in Dalton calculations

Pull Request - State: merged - Opened by foeroyingur over 6 years ago - 1 comment

#47 - Convert tests to pytest format

Pull Request - State: merged - Opened by foeroyingur over 6 years ago - 4 comments

#46 - Markdown version of README

Pull Request - State: merged - Opened by erikkjellgren over 6 years ago
Labels: suggestion

#45 - MarkDown version of README take it or leave it

Pull Request - State: closed - Opened by erikkjellgren over 6 years ago
Labels: suggestion

#44 - Minor fixes

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#43 - Add charges from ff94 and ff03

Pull Request - State: merged - Opened by foeroyingur over 6 years ago - 4 comments

#42 - Add more jobs to GitLab CI

Pull Request - State: closed - Opened by foeroyingur over 6 years ago

#41 - Resolve "Number of components in multipole tensors is incorrect"

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#40 - Add new exclusion type option

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#39 - Add extra ions

Pull Request - State: merged - Opened by reinholdt over 6 years ago

#38 - Add extra ion parameters

Pull Request - State: closed - Opened by reinholdt over 6 years ago - 3 comments

#37 - Fix Numba nopython mode

Pull Request - State: merged - Opened by reinholdt over 6 years ago - 1 comment

#36 - Update Zenodo links to always point at latest version

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#35 - Remove codacy

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#34 - Include Na+ and Cl- in SEP

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#33 - Formalise citation suggestion, as proposed by Software Suistainability Institute

Pull Request - State: merged - Opened by katrinleinweber over 6 years ago - 4 comments

#32 - Bump version

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#31 - Prepare patch release

Pull Request - State: merged - Opened by foeroyingur over 6 years ago

#30 - Add Codacy code analysis and coverage

Pull Request - State: merged - Opened by foeroyingur about 7 years ago

#29 - Add Codacy coverage

Pull Request - State: merged - Opened by foeroyingur about 7 years ago - 1 comment

#28 - Add codequality job

Pull Request - State: merged - Opened by foeroyingur about 7 years ago - 1 comment

#26 - Update .gitlab-ci.yml

Pull Request - State: merged - Opened by foeroyingur about 7 years ago

#25 - WIP: Auto DevOps

Pull Request - State: closed - Opened by foeroyingur about 7 years ago

#24 - Add codecov.io reports

Pull Request - State: merged - Opened by foeroyingur about 7 years ago - 1 comment

#23 - Add some integrations tests (and add PElib potential reader)

Pull Request - State: merged - Opened by foeroyingur about 7 years ago

#22 - Revert "Merge branch '30-autocodereview' into 'master'"

Pull Request - State: merged - Opened by foeroyingur about 7 years ago

#21 - Refactor atoms

Pull Request - State: merged - Opened by foeroyingur about 7 years ago