Ecosyste.ms: Issues

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

GitHub / TRI-AMDD/htp_md issues and pull requests

#73 - Repo reorganisation

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

#72 - New instructions was added to make the usage of individual compute fu…

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

#71 - move degree of polymerization calc to polymers only

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

#69 - Fix requirements

Pull Request - State: closed - Opened by HakyungKwon-TRI about 2 years ago - 2 comments

#67 - Added the example input file for relaxation/equilibration

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

#66 - Update installation

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

#65 - Implement calculation of density and degree of polymerization

Pull Request - State: closed - Opened by txie-93 about 2 years ago

#64 - Added Nernst-Einstein approximation

Pull Request - State: closed - Opened by arthurfl about 2 years ago - 7 comments

#63 - transferred changes from htp_md_internal to htp_md fork

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

#62 - Added citation

Pull Request - State: closed - Opened by txie-93 over 2 years ago

#61 - Readme update

Pull Request - State: closed - Opened by danielschweigert-TRI over 2 years ago - 1 comment

#60 - Update README.md

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

#59 - Add compute_diffusivity_array and compute_conductivity_array functions

Pull Request - State: closed - Opened by arashkhajeh-AMDD almost 3 years ago - 2 comments

#58 - add spaces before/after operators

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

#57 - Revert "Update RF predictions and minor fixes"

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

#56 - Update RF predictions and minor fixes

Pull Request - State: closed - Opened by HakyungKwon-TRI almost 3 years ago - 2 comments

#55 - add error messages

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

#54 - Added generate_population_matrix.py

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

#52 - fix double bond for RF

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

#51 - Fxied the ring problem with double bond

Pull Request - State: closed - Opened by txie-93 almost 3 years ago

#50 - update documentation

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

#49 - assert error for two trajectories

Issue - State: closed - Opened by HakyungKwon-TRI almost 3 years ago - 4 comments

#48 - increment version to 0.2.3

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

#47 - catch edge cases for no mol smiles provided

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

#46 - increase version number

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

#45 - Update README.md

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

#44 - Add docker file

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

#43 - Add docker

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

#42 - Propagate change

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

#41 - Revert "Computes total length of simulation in ns"

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

#40 - Update version

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

#39 - Small yet realistic test data

Pull Request - State: closed - Opened by arthurfl about 3 years ago - 4 comments

#38 - Computes total length of simulation in ns

Pull Request - State: closed - Opened by txie-93 about 3 years ago

#37 - remove conda imports

Pull Request - State: closed - Opened by danielschweigert-TRI about 3 years ago - 7 comments

#36 - Clean up dependencies

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

#35 - version increment v.0.2.0

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

#34 - Process all *.lammpstrj files

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

#33 - add installation instructions and spec file

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

#32 - increment version number

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

#31 - Revert "Implemented compute displacement"

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

#30 - Implemented compute displacement

Pull Request - State: closed - Opened by txie-93 over 3 years ago - 1 comment

#29 - Fixed smiles string problem

Pull Request - State: closed - Opened by txie-93 over 3 years ago

#28 - Arash

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

#27 - function for non averaged MSD curve added

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

#26 - MAT-2976 (random forest model, fix test)

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

#25 - Github Actions fails on Windows upon PR, but not on macos/linux workflows

Issue - State: closed - Opened by HakyungKwon-TRI over 3 years ago - 3 comments

#24 - Random forest pre-trained model

Pull Request - State: closed - Opened by shenggong1996 over 3 years ago - 8 comments

#23 - add shell script

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

#22 - propagate changes to master

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

#21 - increment version

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

#20 - Implemented GNN predictor

Pull Request - State: closed - Opened by txie-93 over 3 years ago - 7 comments

#19 - Improve IO performance with h5py

Pull Request - State: closed - Opened by txie-93 over 3 years ago

#18 - Add general outline for README

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

#17 - Change molarity to molality

Pull Request - State: closed - Opened by HakyungKwon-TRI almost 4 years ago

#16 - Added salt type as meta data

Pull Request - State: closed - Opened by txie-93 almost 4 years ago

#15 - in the case of a missing metadata fields, creates an error message fo…

Pull Request - State: closed - Opened by danielschweigert-TRI almost 4 years ago - 1 comment

#14 - Move the parameters into meta files

Pull Request - State: closed - Opened by txie-93 almost 4 years ago

#13 - update version number

Pull Request - State: closed - Opened by HakyungKwon-TRI almost 4 years ago

#12 - Added function to compute transference number

Pull Request - State: closed - Opened by txie-93 almost 4 years ago - 2 comments

#11 - Replace inline numbers by constants

Pull Request - State: closed - Opened by danielschweigert-TRI almost 4 years ago - 5 comments

#10 - Feature/mat 2253 GitHub actions

Pull Request - State: closed - Opened by moorepatrick almost 4 years ago

#9 - MAT-2253: GitHub Actions

Pull Request - State: closed - Opened by moorepatrick almost 4 years ago - 1 comment

#8 - Refactor analysis functions into the new template

Pull Request - State: closed - Opened by txie-93 about 4 years ago - 3 comments

#7 - Added unittest

Pull Request - State: closed - Opened by txie-93 about 4 years ago - 3 comments

#6 - New analysis function to get a CIF structure

Pull Request - State: closed - Opened by txie-93 about 4 years ago - 1 comment

#5 - Refactor for extendability

Pull Request - State: closed - Opened by danielschweigert-TRI over 4 years ago - 4 comments

#4 - Implemented MSD curve

Pull Request - State: closed - Opened by txie-93 over 4 years ago

#3 - Refactor & new analysis functions

Pull Request - State: closed - Opened by txie-93 over 4 years ago - 4 comments

#2 - Implement metadata analysis

Pull Request - State: closed - Opened by txie-93 over 4 years ago

#1 - add setup and command line options

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