Ecosyste.ms: Issues

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GitHub / lpwgroup/torsiondrive issues and pull requests

#78 - Make torsiondrive python 3.12 compatible

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

#77 - changes to how geometric is called in torsiondrive

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

#76 - Adding ASE engine

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

#75 - Help with Error

Issue - State: open - Opened by ss2780 over 2 years ago - 2 comments

#74 - Implement the xTB for the TorsionDrive

Pull Request - State: closed - Opened by xiki-tempula almost 3 years ago - 18 comments

#73 - Allow loose optimisation in Gaussian

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

#69 - Fix the Gaussian 2D scan

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

#68 - Gaussain 2D scan won't work

Issue - State: closed - Opened by xiki-tempula about 3 years ago

#67 - Skip the failed calculation instead of aborting

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

#66 - Ignore current calculation if it fails

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

#65 - Allow the Gaussian input file with four terms in the command line to be read

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 1 comment

#63 - Setting the number of threads with psi4 for the geomeTRIC

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

#62 - 1D dihedral scan fails with psi4 / python8

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

#61 - Include 180 in dmask if -180 lower point in range

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

#60 - Adds support for torsiondrive ranges that include -180

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

#59 - About the support for ORCA

Issue - State: open - Opened by xiki-tempula over 3 years ago

#58 - Guidance for `--energy_thresh`

Issue - State: open - Opened by slochower almost 4 years ago

#57 - Example for multiple initial structures

Issue - State: open - Opened by slochower almost 4 years ago

#56 - Gaussian support

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

#54 - Make some modifications to the install-cctools.sh script

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

#53 - Gaussian native

Pull Request - State: closed - Opened by jthorton over 5 years ago - 8 comments

#52 - Implementation of "measure_dihedrals" function

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

#51 - OpenMM engine

Pull Request - State: closed - Opened by jthorton over 5 years ago - 9 comments

#50 - Update cctools version to be compatible with swig 4

Pull Request - State: closed - Opened by yudongqiu over 5 years ago - 1 comment

#49 - Implement Dihedral Checking

Issue - State: closed - Opened by yudongqiu over 5 years ago - 4 comments
Labels: enhancement

#48 - implement gradients in qdata.txt output

Pull Request - State: closed - Opened by yudongqiu over 5 years ago - 1 comment

#47 - Refactor torsiondrive.tools package

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 1 comment

#46 - improve CI

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 2 comments

#45 - write documents

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 2 comments

#44 - forces in qdata.txt

Issue - State: closed - Opened by qasimpars almost 6 years ago - 2 comments

#43 - update td_api with new optional arguments

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 1 comment

#42 - Energy upper limit feature

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 1 comment

#41 - adding notebooks for result visualization

Pull Request - State: closed - Opened by fengmudong almost 6 years ago - 10 comments

#40 - running torsiondrive in parallel

Issue - State: closed - Opened by qasimpars almost 6 years ago - 3 comments

#39 - update travis script based on new version of cookiecutter

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 3 comments

#38 - Improve failed optimization job handling and update work queue version

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 3 comments

#36 - Bug fixes and Improvements

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 1 comment

#35 - Update interface to geomeTRIC to improve constraint enforcement

Issue - State: closed - Opened by yudongqiu almost 6 years ago

#34 - Refactor extra constraints feature and improve tests

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 5 comments

#33 - Improve range limit, error handling and docs

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 3 comments

#32 - Update to be compatible with new versions of geomeTRIC and QCEngine

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 3 comments

#31 - Implement dihedral range limits

Pull Request - State: closed - Opened by yudongqiu almost 6 years ago - 5 comments

#30 - fix small bug that cause error for grid spacing of 24

Pull Request - State: closed - Opened by yudongqiu about 6 years ago - 4 comments

#29 - Add Plotting tool for 2-D Potential Energy Surfaces

Pull Request - State: closed - Opened by yudongqiu about 6 years ago - 1 comment

#28 - Allow user-supplied xyz constraints in extra constraints

Pull Request - State: closed - Opened by leeping about 6 years ago - 1 comment

#27 - Energy thresh

Pull Request - State: closed - Opened by leeping over 6 years ago - 2 comments

#25 - update geomeTRIC json api in tests

Pull Request - State: closed - Opened by yudongqiu over 6 years ago - 1 comment

#24 - Support extra constraint input (geomeTRIC constraints.txt format)

Pull Request - State: closed - Opened by leeping over 6 years ago - 1 comment

#23 - Torsions with a linear angle

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

#22 - rename crank to torsiondrive

Pull Request - State: closed - Opened by yudongqiu over 6 years ago - 1 comment

#21 - Geometric API changes

Pull Request - State: closed - Opened by dgasmith over 6 years ago - 4 comments

#20 - API disk usage

Issue - State: closed - Opened by dgasmith over 6 years ago - 3 comments

#19 - API tweaks

Pull Request - State: closed - Opened by dgasmith over 6 years ago - 3 comments

#18 - Adding test_stack

Pull Request - State: closed - Opened by yudongqiu over 6 years ago - 6 comments

#17 - Real time Psi4 tests taking too long

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

#16 - Update API json format

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 3 comments
Labels: enhancement

#15 - wrap map with list

Pull Request - State: closed - Opened by ChayaSt almost 7 years ago - 3 comments

#14 - Add support for multiple grid spacing

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment

#13 - Format with CookieCutter

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 3 comments

#12 - Refactor the current packge to better fit future needs

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment

#11 - Update authors on license

Pull Request - State: closed - Opened by leeping almost 7 years ago

#10 - Add MIT license.

Pull Request - State: closed - Opened by leeping almost 7 years ago

#9 - Change FB to geomeTRIC dependency.

Pull Request - State: closed - Opened by leeping almost 7 years ago

#8 - A few fixes

Pull Request - State: closed - Opened by leeping almost 7 years ago - 1 comment

#7 - Allow continue the scan by reading the finished calculations in the tmp folder

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

#6 - Block launching new jobs before all existing jobs finished

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment

#5 - Print the Ramachandran Plot for 2-D scans

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 4 comments

#4 - Normalize the name of the tmp folders

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment

#3 - Reproduce previous Crank results

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment

#2 - Make `DihedralScanner` installable

Issue - State: closed - Opened by ChayaSt almost 7 years ago - 1 comment

#1 - Implement Fileworks as an alternative work queue system

Issue - State: closed - Opened by yudongqiu almost 7 years ago - 1 comment