GOMC-WSU/MoSDeF-GOMC issues and pull requests

#65 - Add Exp6 potential to mosdef-gomc

Pull Request - State: open - Opened by bc118 over 1 year ago - 1 comment

#64 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#63 - updateed installation.rst file for the instructions to mosdef-gomc v1.1.0

Pull Request - State: closed - Opened by bc118 over 1 year ago

#62 - Turn off docker build in CI.yml until dockerfile is fixed

Pull Request - State: closed - Opened by daico007 over 1 year ago - 1 comment

#61 - downgraded to sphinx=6.1.1 as later version mess up the style

Pull Request - State: closed - Opened by bc118 over 1 year ago - 1 comment

#60 - Update docs to work with sphinx=7.0.1

Issue - State: open - Opened by bc118 over 1 year ago

#59 - updated docs and locked sphinx=6.2.1 until error fixed

Pull Request - State: closed - Opened by bc118 over 1 year ago - 1 comment

#58 - sympy.simplify changed to symengine.sympify

Pull Request - State: closed - Opened by bc118 over 1 year ago - 4 comments

#57 - sympy.simplify changed to symengine.sympify

Pull Request - State: closed - Opened by bc118 over 1 year ago

#56 - Maintenance

Pull Request - State: closed - Opened by daico007 over 1 year ago - 3 comments

#55 - set the DCD writer as default=True and the coord writer option default=FALSE

Pull Request - State: closed - Opened by bc118 over 1 year ago
Labels: enhancement

#54 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago

#53 - added funding source

Pull Request - State: closed - Opened by bc118 almost 2 years ago

#52 - added to citations

Pull Request - State: closed - Opened by bc118 almost 2 years ago

#51 - Update functions to compatible with new mbuild

Pull Request - State: closed - Opened by daico007 almost 2 years ago - 1 comment

#50 - more individual test files for the specific_ff_to_residue files and the equation_compare files

Pull Request - State: closed - Opened by bc118 almost 2 years ago - 1 comment

#49 - Upgrade to mbuild 0.16.0 after the bug fix affecting the test_gmso_charmm_writer.py unit test is fixed

Issue - State: closed - Opened by bc118 almost 2 years ago

#48 - added the other order of asserted variables for test_charmm_a_few_mbuild_layers test

Pull Request - State: closed - Opened by bc118 almost 2 years ago - 1 comment

#47 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago

#46 - added some more individual test files for the specific_ff_to_residue files and the equation_compare files

Pull Request - State: closed - Opened by bc118 about 2 years ago - 2 comments

#45 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago - 1 comment

#44 - Remove histogram section from GOMC control file writer if not GCMC

Issue - State: open - Opened by bc118 about 2 years ago

#43 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago - 1 comment

#42 - added mamba install instructions, and a temporary fix for the conda install instructions

Pull Request - State: closed - Opened by bc118 about 2 years ago - 1 comment

#41 - GOMC control file writer: Put DCDFreq as the used and move CoordinatesFreq not to be used as default

Issue - State: closed - Opened by bc118 about 2 years ago

#40 - For the writers, changed build via mBuild to MoSDeF-GOMC, and removed misspelling of orthogonal

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#39 - changed sympy code sections to be compatible with sympy 1.11

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#38 - Fix typo and orthogonal box capability in GOMC control file writer

Issue - State: closed - Opened by bc118 over 2 years ago - 1 comment

#37 - reset versions to 0.1.0

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#36 - changed init file

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#35 - changed to correct conda-forge call on README

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#34 - added credits for main people involved in the project.

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#33 - added zenodo reference

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#32 - In the README file, added links to readthedocs and reference page

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#31 - changed conversion.py header and added a space on 2 init.py files

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#30 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#29 - Read the docs

Pull Request - State: closed - Opened by bc118 over 2 years ago

#28 - update read the docs file

Pull Request - State: closed - Opened by bc118 over 2 years ago

#27 - update read the docs file

Pull Request - State: closed - Opened by bc118 over 2 years ago

#26 - update read the docs file

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#25 - update read the docs file

Pull Request - State: closed - Opened by bc118 over 2 years ago

#24 - some file cleanup

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#23 - Something breaking equation compare in new sympy>=1.11.0

Issue - State: closed - Opened by bc118 over 2 years ago - 1 comment

#22 - Add docker image build with CI

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

#21 - changed conf.py address to main branch address

Pull Request - State: closed - Opened by bc118 over 2 years ago - 1 comment

#20 - remove environment-dev.yml and do all builds (dev and reg) with environment.yml

Pull Request - State: closed - Opened by bc118 over 2 years ago

#19 - mosdef_gomc_tests.yml

Pull Request - State: closed - Opened by bc118 over 2 years ago

#18 - mosdef-gomc major update 1.0.0 (GMSO backend compatible)

Pull Request - State: closed - Opened by bc118 over 2 years ago - 2 comments

#17 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago

#16 - Rename segment information every 10K residues in PSF files

Issue - State: closed - Opened by bc118 over 2 years ago - 1 comment

#15 - Can't use IntraMEMC in NVT

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

#14 - gmso version of mosdef_gomc

Pull Request - State: closed - Opened by bc118 almost 3 years ago

#13 - added mosdef-gomc still under construction and changed the conda name

Pull Request - State: closed - Opened by bc118 almost 3 years ago

#12 - Add specific values to the PDB file occupancy column

Issue - State: open - Opened by bc118 almost 3 years ago - 1 comment

#11 - Fix url/download_url in setup.py

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

#10 - CI Badges fix

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

#9 - Misc Quality of Life Changes

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

#8 - Update the `about` section.

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

#7 - Unfork the repo

Issue - State: closed - Opened by daico007 almost 3 years ago

#6 - Add CI with github actions

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

#5 - Pytest missing in dev environment

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

#4 - Add github Actions CI

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

#3 - Add pre-commit to the repository

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

#2 - added README.md file

Pull Request - State: closed - Opened by bc118 almost 3 years ago

#1 - Refactor into a python package

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago

GitHub / GOMC-WSU/MoSDeF-GOMC issues and pull requests