Ecosyste.ms: Issues

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

GitHub / RadonPy/RadonPy issues and pull requests

#57 - Error in the assignment of the dihedrals for polyethylene

Issue - State: open - Opened by huangxiang701 about 2 months ago

#56 - fix: undifined error in MolFromLAMMPSdata

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#55 - fix: undifined error in MolFromLAMMPSdata

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#54 - Update 0.2.9

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#53 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#52 - Future expansion: switching force field

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#51 - Future expansion: switching QM solvers

Pull Request - State: closed - Opened by yhayashi1986 9 months ago

#50 - Adding new atom types

Issue - State: closed - Opened by similt 11 months ago - 1 comment

#49 - KeyError: 'AtomicCharge' when running equilibrium md functions

Issue - State: closed - Opened by mikeboyle321 12 months ago - 4 comments

#47 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 about 1 year ago

#46 - Bug/import from 0.2.8

Pull Request - State: closed - Opened by yhayashi1986 about 1 year ago

#45 - add: A document about force field descriptor

Pull Request - State: closed - Opened by yhayashi1986 about 1 year ago

#44 - add: A document about force field descriptor

Pull Request - State: closed - Opened by yhayashi1986 about 1 year ago

#43 - Add/json read write

Pull Request - State: closed - Opened by yhayashi1986 about 1 year ago

#42 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#41 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#40 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#39 - Release/0.2.7

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#38 - Fix: setup.py long description

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#37 - Enhancement/compatible python3.11

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#36 - modified setup.py

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#35 - Enhancement: compatible for Psi4 1.8 and Python 3.11

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#34 - fix: undefined variable in Psi4w.scan

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#33 - Fix/compatible lammps 23 jun2022

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#32 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#31 - Release of PyPI package

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#30 - Release/0.2.6

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#29 - modified setup.py

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#28 - Enhancement: join option is added in poly.polymer_stats

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#26 - Usage of package OPENMP

Issue - State: closed - Opened by shoehangxh over 1 year ago - 4 comments

#25 - Fix/redundant options

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#24 - Enhancement/opt convergence

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#23 - Refactor/use rdkit functions for utils and poly module

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

#22 - Update README.md

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#21 - bug fix: sample scripts

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#20 - Release/0.2.5

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#19 - Release/0.2.5

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#18 - bug fix: Class MD.Dynamics definition error

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#17 - bug fix: Class MD.Dynamics definition error

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#16 - Release/0.2.3

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#15 - Implementation: calculation of wavelength depended polarizabirity

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#14 - add: yaml files

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#13 - bug fix: undefined variables

Pull Request - State: closed - Opened by yhayashi1986 over 1 year ago

#12 - Bug/fix undefined variables

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

#11 - About the parameters in sample_script

Issue - State: closed - Opened by lichman0405 almost 2 years ago - 3 comments

#10 - Calculate FF descriptor for small molecule?

Issue - State: closed - Opened by arifin-chemist89 almost 2 years ago - 2 comments

#9 - psi4のマルチプロセスでの動作について

Issue - State: open - Opened by ryuichi-sakashita almost 2 years ago

#8 - Release/0.2.2

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#7 - Update 0.2.2

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#6 - Release/0.2.1

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#5 - Release/0.2.1

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#4 - Release 0.2.0

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#3 - Update logo

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#2 - modified README

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago

#1 - add logo

Pull Request - State: closed - Opened by yhayashi1986 over 2 years ago