Ecosyste.ms: Issues

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GitHub / leeping/geomeTRIC issues and pull requests

#108 - Update miniconda URL from continuum.io to anaconda.com

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

#107 - Continue implementing transition state optimization

Pull Request - State: closed - Opened by leeping over 4 years ago - 2 comments

#106 - Move ini files to config/

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

#105 - Refactor optimize

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

#104 - Transition state optimization: Make sure all tests pass

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

#103 - QM/MM optimizations in TeraChem (QM atoms only)

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

#102 - Fix a bug when casscf is not set

Pull Request - State: closed - Opened by leeping almost 5 years ago

#101 - Start implementing transition state optimization

Pull Request - State: closed - Opened by leeping almost 5 years ago

#100 - TeraChem multireference calculations

Pull Request - State: closed - Opened by leeping almost 5 years ago

#98 - Do geometric.internal.MultiDihedral constraints work?

Issue - State: closed - Opened by jminuse about 5 years ago - 2 comments

#97 - TURBOMOLE support?

Issue - State: closed - Opened by mkrompiec about 5 years ago - 12 comments

#96 - QCElemental Updates

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

#95 - Duplicate logging information

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

#94 - QCEngine: Connectivity allows new None default value to pass through

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

#93 - Silence warnings in molecule.py and change license to BSD

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

#92 - OpenMM warning log

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

#91 - move sys.exit() to main() function

Pull Request - State: closed - Opened by yudongqiu over 5 years ago - 2 comments

#90 - Use of `os.exit` makes geomeTRIC unusable in pipelines

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

#89 - Write qdata.txt from command line option

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

#88 - Update README.md

Pull Request - State: closed - Opened by leeping over 5 years ago - 2 comments

#87 - Make --reset the default behavior

Pull Request - State: closed - Opened by leeping over 5 years ago - 2 comments

#86 - fix bug in run_json for constraint type "xyz"

Pull Request - State: closed - Opened by yudongqiu over 5 years ago - 2 comments

#85 - Bug for constraints type "xyz" in run_json.py

Issue - State: closed - Opened by yudongqiu over 5 years ago - 3 comments

#84 - TypeError when calling geomeTRIC from pyscf

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

#83 - convergence update

Pull Request - State: closed - Opened by jthorton over 5 years ago - 3 comments

#82 - Minimum energy crossing point / conical intersection optimization

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

#81 - TeraChem fragment guess

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

#80 - Custom convergence criteria

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

#79 - Opls update

Pull Request - State: closed - Opened by jthorton over 5 years ago - 2 comments

#78 - opls update

Pull Request - State: closed - Opened by jthorton over 5 years ago - 2 comments

#77 - Opls update

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

#76 - Opls, convergence and opt.xyz files

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

#75 - geomeTRIC no longer producing .xyz file

Issue - State: closed - Opened by CRingrose94 over 5 years ago - 3 comments

#74 - combination rules

Pull Request - State: closed - Opened by jthorton over 5 years ago - 2 comments

#73 - Handlers that do not add newline characters

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

#72 - Implement new constraint method

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

#71 - implement error handling for engines

Pull Request - State: closed - Opened by yudongqiu over 5 years ago - 3 comments

#70 - Fix repr_diff() function

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

#69 - AttributeError: 'CartesianCoordinates' object has no attribute 'Prims'

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

#68 - Improve performance of constrained optimization

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

#67 - Improve QM gradient output error handling

Issue - State: closed - Opened by yudongqiu over 5 years ago - 3 comments

#66 - Second derivatives of internal coordinates

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

#65 - Second derivatives of rotation parameters w/r.t. Cartesian

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

#64 - Second derivative of rotation parameters w/r.t. Cartesian

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

#63 - Manifest: Now includes the new data folder

Pull Request - State: closed - Opened by dgasmith over 5 years ago - 2 comments

#62 - Added test for scan feature

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

#61 - QCEngine: compute return update

Pull Request - State: closed - Opened by dgasmith over 5 years ago - 6 comments

#60 - Add tests for molecule.py

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

#58 - Openmm engine

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

#53 - Schema: Distance constraints

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

#41 - Prevent logger overwriting all logging settings

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

#32 - Updates setup.py

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

#31 - Version: Fixes inplace versioneer builds

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

#30 - JSON API tweaks

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

#24 - Allows fragments for molecule input in psi4

Pull Request - State: closed - Opened by alenaizan over 6 years ago - 13 comments