smog-server/OpenSMOG issues and pull requests

#98 - Update the r_cutoff to make them consistent

Pull Request - State: open - Opened by dingedrice 29 days ago

#97 - update routine descriptions

Issue - State: open - Opened by Whitford about 1 month ago
Labels: documentation

#96 - setup_openmm issue

Issue - State: closed - Opened by Whitford about 1 month ago - 1 comment

#95 - Double-check licenses

Issue - State: open - Opened by contessoto about 1 month ago
Labels: documentation

#94 - CustomCentroidBondForce represented under NonbondedForce in energycomponent

Issue - State: closed - Opened by sandrabyju 4 months ago - 2 comments

#93 - state file issue with global variables

Issue - State: closed - Opened by Whitford 5 months ago - 1 comment

#92 - precision reporting issue

Issue - State: closed - Opened by Whitford 5 months ago - 1 comment

#91 - Need reporters and position updates during energy minimization

Issue - State: closed - Opened by AnanyaPolymer 5 months ago - 1 comment

#90 - streamline reporter routines

Issue - State: open - Opened by Whitford 6 months ago

#89 - allow for no XML to be provided

Issue - State: closed - Opened by Whitford 6 months ago - 2 comments

#88 - How to do pulling simulations

Issue - State: closed - Opened by aminsagar 6 months ago - 7 comments

#87 - update to enable new 8.1.1 bells and whistles

Issue - State: closed - Opened by Whitford 7 months ago - 5 comments

#86 - add checks for repeating XML names

Issue - State: closed - Opened by Whitford 8 months ago - 3 comments

#85 - checkpoint reporters

Issue - State: closed - Opened by Whitford 8 months ago - 1 comment

#84 - run continues after setup_openmm fails

Issue - State: closed - Opened by Whitford 12 months ago - 1 comment

#83 - clean up run

Issue - State: closed - Opened by Whitford about 1 year ago - 1 comment

#82 - default file names

Issue - State: closed - Opened by Whitford about 1 year ago - 1 comment

#81 - schema limitation

Issue - State: open - Opened by Whitford about 1 year ago - 1 comment

#80 - Cannot set GPUindex in current OpenSMOG

Issue - State: closed - Opened by yangwang123 over 1 year ago - 2 comments

#79 - issue with atom types with multiple identical molecules

Issue - State: closed - Opened by Whitford over 1 year ago - 1 comment

#78 - turn on PBC for bonded terms

Issue - State: closed - Opened by Whitford almost 2 years ago - 1 comment

#77 - Support for COM-pull, many-particle potential, checkpoint at regular intervals

Pull Request - State: open - Opened by digvijaylp almost 2 years ago - 7 comments

#76 - Folding Pathway

Issue - State: closed - Opened by EBGU about 2 years ago - 2 comments
Labels: question

#75 - Nocontacts

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

#74 - Nocontacts

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

#73 - allow for contact-less models

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

#72 - allow for contactless XML files

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#71 - Splash update

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

#70 - don't add extra suffix

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#69 - should be able to set logfile name

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#68 - better handling of missing save folder

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#67 - use official version for opening message

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

#66 - ambiguous path in log file

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#65 - create error if run called twice

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#64 - typo on comment about default value. As a result, documentation was …

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

#63 - opensmog log may be misleading

Issue - State: closed - Opened by Whitford over 2 years ago - 1 comment

#62 - documentation error

Issue - State: closed - Opened by Whitford over 2 years ago

#61 - Update to use openmm7.7

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

#60 - Verresolve

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

#59 - ValueError: Energy is NaN

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

#58 - Request for help in performing multi-basin model

Issue - State: closed - Opened by chemlove almost 3 years ago - 1 comment

#57 - Feature updates1.1

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

#56 - update comments for webpage

Issue - State: closed - Opened by Whitford about 3 years ago
Labels: documentation

#55 - improve XML error message

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment

#54 - have a help menu for usage of OpenSMOG

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment
Labels: enhancement

#53 - issue error if setup_openmm not called

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment
Labels: enhancement

#52 - possible mix-up of energy terms

Issue - State: closed - Opened by Whitford about 3 years ago - 2 comments

#51 - run for time, not steps

Issue - State: closed - Opened by Whitford about 3 years ago - 2 comments

#50 - binary reproducible trajectories

Issue - State: closed - Opened by Whitford about 3 years ago - 2 comments
Labels: question

#49 - shorter cutoffs in opensmog

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

#48 - set up easy checkpointing

Issue - State: closed - Opened by Whitford about 3 years ago - 2 comments
Labels: enhancement

#47 - PBC

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment
Labels: enhancement

#46 - enable xtc writeout

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment
Labels: enhancement

#45 - report performance

Issue - State: closed - Opened by Whitford about 3 years ago - 1 comment
Labels: enhancement

#44 - buffer trajectories

Issue - State: open - Opened by Whitford over 3 years ago - 3 comments
Labels: question

#43 - duplicated warning

Issue - State: closed - Opened by Whitford over 3 years ago
Labels: enhancement

#42 - add minimization

Issue - State: closed - Opened by Whitford over 3 years ago - 1 comment
Labels: documentation, enhancement

#41 - KeyError: 'Precision' error when running tutorial

Issue - State: closed - Opened by jknoel over 3 years ago - 4 comments
Labels: bug

#40 - wrong version on webpage

Issue - State: closed - Opened by Whitford over 3 years ago - 1 comment

#39 - Weird temperature

Issue - State: closed - Opened by Whitford over 3 years ago - 9 comments

#38 - move splash message

Issue - State: closed - Opened by Whitford over 3 years ago - 4 comments
Labels: documentation, enhancement

#37 - more cryptic messages

Issue - State: closed - Opened by Whitford over 3 years ago - 2 comments
Labels: enhancement

#36 - another cryptic error

Issue - State: closed - Opened by Whitford over 3 years ago - 1 comment
Labels: enhancement

#35 - cryptic error message

Issue - State: closed - Opened by Whitford over 3 years ago - 2 comments
Labels: enhancement

#34 - readthedocs history

Issue - State: closed - Opened by Whitford over 3 years ago - 5 comments
Labels: documentation

#33 - Add feature texts

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

#32 - force usage

Issue - State: closed - Opened by Whitford over 3 years ago - 1 comment

#31 - more informative schema check

Issue - State: closed - Opened by Whitford over 3 years ago - 1 comment
Labels: enhancement

#30 - Update OpenSMOG.py

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

#29 - add warnings message and create logfile

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

#28 - Docs

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

#27 - Docs

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

#26 - Docs

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

#25 - Issue while installing smog2.4pre1 with conda

Issue - State: closed - Opened by Sandra-Byju over 3 years ago - 1 comment

#24 - Docs

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

#23 - Update SMOG2_usage.rst

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

#22 - Fix citing.rst

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

#21 - Updating docs

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

#20 - Add Smog2 tutorial

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

#19 - main to docs

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

#18 - Docs

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

#17 - conda PDL install fails

Issue - State: closed - Opened by jknoel over 3 years ago - 4 comments

#16 - tutorial addition

Issue - State: closed - Opened by Whitford over 3 years ago - 4 comments

#15 - Create a output.log file

Issue - State: closed - Opened by contessoto over 3 years ago - 1 comment
Labels: enhancement

#14 - set up an openSMOG.test routine

Issue - State: closed - Opened by contessoto over 3 years ago - 1 comment
Labels: enhancement

#13 - add version to conda/pip install

Issue - State: closed - Opened by smog-server over 3 years ago - 1 comment
Labels: enhancement

#12 - outdated tutorial

Issue - State: closed - Opened by smog-server over 3 years ago - 1 comment
Labels: documentation

#11 - Docs

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

#10 - Adding OpenSMOG pipeline image

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

#9 - Update conf.py

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

#8 - Adding Docs - First Release

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

#7 - Feature reader

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

#6 - Feature reader

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

#5 - Feature reader

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

#4 - Vini

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

#3 - Docs

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

#2 - Docs

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

#1 - Adding the base of the documentation

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

GitHub / smog-server/OpenSMOG issues and pull requests