Ecosyste.ms: Issues

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GitHub / openmm/openmm-plumed issues and pull requests

#68 - Update the build system and fix CI

Pull Request - State: open - Opened by raimis over 1 year ago - 8 comments

#67 - python 3.10 openmm-torch conda compability

Issue - State: closed - Opened by larsbratholm almost 2 years ago - 7 comments

#66 - Can conda openmm-plumed use a custom plumed installation outside conda?

Issue - State: closed - Opened by gitkol almost 2 years ago - 4 comments

#65 - openmm plumed write output to bck.0.COLVARS instead of COLVARS

Issue - State: open - Opened by smliu1997 about 2 years ago - 10 comments

#63 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: open - Opened by lgtm-com[bot] about 2 years ago

#62 - How to install openmm-plumed with mpi and CUDA platform

Issue - State: closed - Opened by xlimke about 2 years ago - 14 comments
Labels: help wanted

#61 - How to correctly use openmm-plumed for system without periodic boundary condition

Issue - State: closed - Opened by smliu1997 about 2 years ago - 2 comments

#60 - Error building

Issue - State: closed - Opened by k2o0r over 2 years ago - 14 comments

#59 - Specified a Platform for a Context which does not support all required kernels

Issue - State: closed - Opened by danielpert over 2 years ago - 5 comments

#58 - Add basic example with sample files

Pull Request - State: open - Opened by sukritsingh over 2 years ago - 4 comments

#57 - install plugin with custom versions openMM

Issue - State: open - Opened by georopon almost 3 years ago - 6 comments
Labels: help wanted

#56 - Does not interface with extra PLUMED2 modules (i.e FunnelMD, Maze)

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

#55 - OpenMM-PLUMED with VariableLangevinIntegrator

Issue - State: closed - Opened by gitkol about 3 years ago - 4 comments

#54 - Energy is NaN after adding PlumedForce to the system

Issue - State: closed - Opened by wpena1 over 3 years ago - 2 comments

#53 - adding ENERGY colvar

Issue - State: open - Opened by invemichele over 3 years ago - 5 comments

#52 - Restarting simulation from .xml file yields wrong timestamp on Plumed output

Issue - State: open - Opened by mdpoleto over 3 years ago - 4 comments

#51 - Simulation freezing while reading Plumed script

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

#50 - Enabling plumed modules with conda install

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

#49 - Tutorial

Issue - State: open - Opened by raimis over 3 years ago - 5 comments
Labels: enhancement

#48 - Can add PlumedForce() but no COLVAR or HILLS file is written.

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

#47 - Add a unit test for the Python wrapper

Pull Request - State: closed - Opened by raimis almost 4 years ago - 3 comments

#46 - Python unit test?

Issue - State: closed - Opened by jaimergp almost 4 years ago - 2 comments

#45 - Add GH Actions based CI

Pull Request - State: closed - Opened by jaimergp almost 4 years ago - 8 comments

#44 - Add installation instructions for conda forge

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

#43 - Removed separate queue for uploading forces

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

#42 - Versioning

Issue - State: closed - Opened by jaimergp almost 4 years ago - 6 comments

#41 - Compiling with CUDA&OpenCL: 'Lepton' not declared in this scope

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

#40 - Can import openmmplumed but cannot run simulation

Issue - State: closed - Opened by yuvrajsingh24 about 4 years ago - 4 comments

#39 - Error loading an external library

Issue - State: closed - Opened by dlukauskis over 4 years ago - 6 comments

#38 - Python Bindings fail to build with Plumed + OpenMM 7.5

Issue - State: closed - Opened by nickjbrowning over 4 years ago - 2 comments

#37 - Use "readInputLines" to read PLUMED input

Pull Request - State: closed - Opened by raimis over 4 years ago - 5 comments

#36 - Compile error

Issue - State: closed - Opened by CryoSky over 4 years ago - 6 comments

#35 - Occasional wrong results

Issue - State: closed - Opened by tonigi over 4 years ago - 1 comment

#34 - Fixed compilation error in tests

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

#33 - Error while compiling openmm-plumed

Issue - State: closed - Opened by fahed4in over 4 years ago - 2 comments

#32 - UNITS not taken into account

Issue - State: closed - Opened by tonigi over 4 years ago - 4 comments
Labels: bug

#31 - Finalize plumed object

Pull Request - State: closed - Opened by tonigi over 4 years ago - 1 comment

#30 - Implement setMasses and getMasses

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

#29 - CUDA slowness

Issue - State: closed - Opened by tonigi over 4 years ago - 5 comments

#28 - Implement setTemperature and getTemperature

Pull Request - State: closed - Opened by raimis over 4 years ago - 8 comments

#27 - add isScriptFile argument to allow continuation lines

Pull Request - State: closed - Opened by tonigi over 4 years ago - 5 comments

#26 - Implement setRestart and getRestart

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

#25 - Implement setLogStream and getLogStream

Pull Request - State: closed - Opened by raimis over 4 years ago - 3 comments

#24 - Ongoing ABI problem

Issue - State: closed - Opened by gitkol almost 5 years ago - 4 comments

#23 - Move this to the openmm org?

Issue - State: closed - Opened by jchodera almost 5 years ago - 1 comment

#22 - PLUMED forces with MTSIntegrator

Issue - State: closed - Opened by gitkol about 5 years ago - 11 comments

#21 - make error

Issue - State: closed - Opened by aakognole about 6 years ago - 5 comments

#20 - MTSIntegrator

Issue - State: closed - Opened by gitkol about 6 years ago - 13 comments

#19 - Continuation line in PLUMED input

Issue - State: closed - Opened by gitkol over 6 years ago - 5 comments

#18 - Installation with openmm on anaconda 3

Issue - State: closed - Opened by linusyukwong over 6 years ago - 1 comment

#17 - What is the OpenMM_DIR for a conda installation?

Issue - State: closed - Opened by ljmartin over 6 years ago - 2 comments

#16 - building error

Issue - State: closed - Opened by Zhou-Yang over 6 years ago - 9 comments

#15 - No output from openmm-plumed

Issue - State: closed - Opened by ruibinl over 6 years ago - 2 comments

#14 - Issue with reading ALPHABETA input and other multicolvar module objects

Issue - State: closed - Opened by Tenchberry over 6 years ago - 2 comments

#13 - installation error for OpenMM 7.2

Issue - State: closed - Opened by weiHelloWorld almost 7 years ago - 2 comments

#12 - Building Python wrappers error

Issue - State: closed - Opened by aghanbar almost 7 years ago - 6 comments

#11 - Installation problem: Make error

Issue - State: closed - Opened by aghanbar almost 7 years ago - 2 comments

#10 - can not import PlumedForce

Issue - State: closed - Opened by juanmit about 7 years ago - 47 comments

#9 - fatal error: openmm/Context.h

Issue - State: closed - Opened by juanmit over 7 years ago - 4 comments

#8 - Install without cmake_gui

Issue - State: closed - Opened by liyigerry over 7 years ago - 9 comments

#7 - Platform Exception with PLUMED 2.3.1 / OpenMM 7.1.0 / CUDA 8.0

Issue - State: closed - Opened by flblanc over 7 years ago - 5 comments

#6 - conda recipe for openmm-plumed

Issue - State: closed - Opened by msultan over 7 years ago - 6 comments

#5 - Update README.md

Pull Request - State: closed - Opened by mpharrigan about 8 years ago - 1 comment

#4 - Plumed api version mismatch

Issue - State: closed - Opened by mpharrigan about 8 years ago - 4 comments

#3 - Link test against CUDA to fix compile error

Pull Request - State: closed - Opened by mpharrigan about 8 years ago - 2 comments

#2 - more import errors

Issue - State: closed - Opened by msultan about 8 years ago - 26 comments

#1 - Getting problems with make PythonInstall

Issue - State: closed - Opened by msultan about 8 years ago - 8 comments