orionarcher/pymatgen-io-openmm issues and pull requests

#30 - Fixed the temperature error in equilibrate_pressure.py. It was immuta…

Pull Request - State: closed - Opened by rdguha1995 9 months ago - 1 comment

#30 - Fixed the temperature error in equilibrate_pressure.py. It was immuta…

Pull Request - State: closed - Opened by rdguha1995 9 months ago - 1 comment

#29 - Error with creating generators with initial geometries

Issue - State: open - Opened by rdguha1995 9 months ago

#29 - Error with creating generators with initial geometries

Issue - State: open - Opened by rdguha1995 9 months ago

#28 - Hot fix

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

#28 - Hot fix

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

#27 - Invalid type annotation on InputMolSpec

Issue - State: open - Opened by xperrylinn over 1 year ago - 1 comment

#27 - Invalid type annotation on InputMolSpec

Issue - State: open - Opened by xperrylinn over 1 year ago - 1 comment

#26 - Update setup.py

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

#26 - Update setup.py

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

#25 - Add contents.json and update internal schema

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

#25 - Add contents.json and update internal schema

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

#24 - Switch to PDBx from PDB

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

#24 - Switch to PDBx from PDB

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

#23 - Update settings to be more thorough

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

#23 - Update settings to be more thorough

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

#22 - Feat/parameterizer interface

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

#22 - Feat/parameterizer interface

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

#21 - replace : in git ssh url

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

#21 - replace : in git ssh url

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

#20 - repackage to get automated testing and documentation

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

#20 - repackage to get automated testing and documentation

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

#19 - readme update to simplify pip install of paymatgen fork branch and ru…

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

#19 - readme update to simplify pip install of paymatgen fork branch and ru…

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

#18 - PlatformProperties argument is in camelCase

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

#18 - PlatformProperties argument is in camelCase

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

#17 - State file is optional when loading input set

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

#17 - State file is optional when loading input set

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

#16 - OpenMMSolutionGen().get_input_set(...) ValueError

Issue - State: open - Opened by xperrylinn over 1 year ago - 3 comments

#16 - OpenMMSolutionGen().get_input_set(...) ValueError

Issue - State: open - Opened by xperrylinn over 1 year ago - 3 comments

#15 - OpenMMSolutionGen.get_input_set doc string

Pull Request - State: closed - Opened by xperrylinn over 1 year ago - 2 comments

#15 - OpenMMSolutionGen.get_input_set doc string

Pull Request - State: closed - Opened by xperrylinn over 1 year ago - 2 comments

#14 - Add install instructions

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

#14 - Add install instructions

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

#13 - Pip install

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

#12 - [DRAFT] PR for interfacing out parameterization

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

#11 - Update package to use openff.toolkit version 0.12 and add support for moleculeGraph

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

#10 - Partial charge converter

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

#9 - When an input_set is originally written the topology.pdb does not contain coordinates

Issue - State: open - Opened by orionarcher about 2 years ago
Labels: bug

#8 - Verify expected units

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

#7 - handle charge assignment for single atom residues

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

#6 - Fix inconsistent units from get_box and nonbondedCutoff

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

#5 - Polymer network

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

#4 - get unnecessary output from openmm_generator.get_input_set

Issue - State: open - Opened by SophiaRuan over 2 years ago

#3 - added packmol_timeout

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

#2 - rework force field assignment and fix MSONable bugs

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

#1 - Implemented atom type arrays to ease post-simulation analysis

Pull Request - State: closed - Opened by orionarcher over 2 years ago - 1 comment
Labels: enhancement

GitHub / orionarcher/pymatgen-io-openmm issues and pull requests