Ecosyste.ms: Issues

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GitHub / leeping/geomeTRIC issues and pull requests

#209 - Tests and examples for NEB and IRC were updated

Pull Request - State: open - Opened by hjnpark 13 days ago

#208 - How can I handle with the unconverged nuclear gradients

Issue - State: open - Opened by ganfisher about 2 months ago - 1 comment

#207 - IRC bug fix and NEB update

Pull Request - State: closed - Opened by hjnpark 5 months ago

#206 - Bagel engine (Nathan's additions)

Pull Request - State: open - Opened by ndyoshino 6 months ago

#205 - BAGEL engine

Pull Request - State: open - Opened by leeping 6 months ago

#204 - Update LICENSE

Pull Request - State: closed - Opened by leeping 6 months ago

#203 - add qcmanybody interface

Pull Request - State: open - Opened by loriab 6 months ago - 2 comments

#202 - Error with latest code

Issue - State: open - Opened by prasantapaul93 6 months ago - 1 comment

#201 - Documentation

Pull Request - State: open - Opened by hjnpark 6 months ago

#200 - NEB spacing out images

Pull Request - State: closed - Opened by hjnpark 7 months ago

#199 - BigChem implementation

Pull Request - State: closed - Opened by hjnpark 8 months ago - 5 comments

#198 - Sign Error with `frequency_analysis` function

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

#195 - Typo fixed

Pull Request - State: closed - Opened by hjnpark 9 months ago

#194 - NEB update

Pull Request - State: closed - Opened by hjnpark 9 months ago

#193 - Modifications to subfrctor activation

Pull Request - State: open - Opened by leeping 10 months ago

#192 - Modify molecule.py to support Q-Chem EDA/FDA calculations.

Pull Request - State: open - Opened by leeping 10 months ago

#190 - optimizeGeometry doesn't converge, although optimization seems okay

Issue - State: closed - Opened by corinwagen 11 months ago - 2 comments

#189 - Optimization of molecular crystals (and other periodic systems)

Issue - State: open - Opened by annulen 11 months ago - 4 comments

#188 - Separate handling of empirical geometry-dependent corrections

Issue - State: open - Opened by annulen 11 months ago - 1 comment

#187 - Issue installing with Python 3.12

Issue - State: open - Opened by nmaskara 12 months ago - 3 comments

#186 - ORCA converges in 8 steps, geomeTRIC gets stuck

Issue - State: open - Opened by annulen about 1 year ago - 41 comments

#185 - Interactive optimization

Issue - State: open - Opened by annulen about 1 year ago - 3 comments

#184 - [Minor BUG]: pip installation

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

#183 - permit Hessian computation through Engine?

Issue - State: open - Opened by corinwagen about 1 year ago - 5 comments

#182 - Ideas for finite_difference_grad.py

Issue - State: open - Opened by annulen about 1 year ago - 4 comments

#181 - Hessian update after rejected step

Issue - State: closed - Opened by annulen about 1 year ago - 4 comments

#180 - Automatically assigned tmin may become too small

Issue - State: open - Opened by annulen about 1 year ago - 53 comments

#179 - Using ORCA via ASE with customized input file

Issue - State: open - Opened by annulen about 1 year ago - 4 comments

#177 - Modify minimum trust radius

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

#176 - Update test-conda.yml

Pull Request - State: closed - Opened by leeping about 1 year ago - 3 comments

#175 - How to input Hessian

Issue - State: open - Opened by 7cube about 1 year ago - 4 comments

#174 - Fixes for Python 3.12

Pull Request - State: closed - Opened by bennybp about 1 year ago - 9 comments

#173 - versioneer does not work with Python 3.12

Issue - State: closed - Opened by sunqm about 1 year ago

#172 - Interpolate syncdihedrals2

Pull Request - State: closed - Opened by leeping about 1 year ago

#171 - Qchem neb fix

Pull Request - State: closed - Opened by leeping about 1 year ago

#170 - Work queue for NEB. Test was added as well.

Pull Request - State: closed - Opened by hjnpark about 1 year ago

#169 - Interpolate parameter bug fixed

Pull Request - State: closed - Opened by hjnpark about 1 year ago

#168 - The IRC method

Pull Request - State: closed - Opened by hjnpark about 1 year ago - 1 comment

#167 - Neb test updated

Pull Request - State: closed - Opened by hjnpark about 1 year ago

#166 - Internal coordinate interpolation

Pull Request - State: open - Opened by leeping about 1 year ago

#165 - Interpolate

Pull Request - State: closed - Opened by hjnpark about 1 year ago - 1 comment

#164 - Constrained quartic fit (do not merge)

Pull Request - State: open - Opened by leeping about 1 year ago

#163 - Rigid

Pull Request - State: closed - Opened by leeping about 1 year ago

#162 - Cfour engine

Pull Request - State: closed - Opened by leeping about 1 year ago

#161 - [fix] add `conmethod` for `InternalCoordinates`

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

#160 - Rebuild coordinate system may fail for `PrimitiveInternalCoordinates`

Issue - State: closed - Opened by jsjyhzy over 1 year ago - 3 comments

#159 - qcf_neb.nextchain handles the first NEB step instead of qcf_neb.prepare

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

#158 - xTB support request

Issue - State: closed - Opened by licheng-xu-echo over 1 year ago - 7 comments

#157 - Add option for successful exit on reaching maximum number of iterations

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

#156 - Add option to allow success on reaching maxiter

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

#155 - Faster graph

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

#154 - Support TeraChem QM/MM via OpenMM interface

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

#153 - Test output 1.0

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

#152 - Ase remote

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

#151 - NEB method

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

#150 - geomeTRIC BAGEL compatibility

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

#149 - BUG: QUICK CUDA enabled

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

#148 - Adding QUICK engine for geometry optimization calculations

Pull Request - State: closed - Opened by akhilshajan almost 2 years ago - 12 comments

#147 - Improve Gaussian precision

Pull Request - State: closed - Opened by leeping almost 2 years ago - 11 comments

#146 - Do not import ASE stuff at the top

Pull Request - State: closed - Opened by robertodr about 2 years ago - 3 comments

#145 - Apply some fixes for windows

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

#144 - run_json.py won't accept Hessian through keywords anymore

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

#143 - ASE engine for evaluation of energies and foces

Pull Request - State: closed - Opened by stenczelt about 2 years ago - 7 comments

#142 - GitHub actions

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

#141 - QCEngine TS optimization

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

#140 - QCEngine TS optimization

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

#139 - Adding increment argument to rotate_check_clash method in molecule.py

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

#138 - Merge transition branch into master for preparation of 1.0 release

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

#137 - Using all the cores while minimizing the structure

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

#136 - Add default xyz filename to Params and use temp directory for dirname…

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

#135 - [BUG] Running Transition=True fails with geometric_run_json

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

#134 - added a new variable in frequency_analysis to determine if the normal …

Pull Request - State: closed - Opened by iubr over 3 years ago - 1 comment

#133 - Actions

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

#132 - neb update.

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

#131 - pass if formatters not configured

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

#129 - ASE interface

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

#128 - New minor release?

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

#127 - Fix deprecation warnings

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

#126 - optimizer crash

Issue - State: open - Opened by mkrompiec over 3 years ago - 4 comments

#125 - V sites modeller

Pull Request - State: closed - Opened by CRingrose94 about 4 years ago - 1 comment

#124 - V sites modeller

Pull Request - State: closed - Opened by CRingrose94 about 4 years ago

#122 - ORCA support request

Issue - State: closed - Opened by chrinide about 4 years ago - 4 comments

#121 - Gaussian Symmetry example

Pull Request - State: closed - Opened by jthorton about 4 years ago - 2 comments

#120 - Gaussian symmetry example.

Pull Request - State: closed - Opened by jthorton about 4 years ago

#119 - Add Gaussian support

Pull Request - State: closed - Opened by jthorton about 4 years ago - 2 comments

#118 - Fix Eig[1] problem, HT diagnostic

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

#117 - Improved command line interface

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

#116 - Linear torsion error and start of docs

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

#115 - Virtual site

Issue - State: closed - Opened by Anthoni-Alcaraz over 4 years ago - 7 comments

#114 - Cryptic error messages when trying to constrain linear torsions

Issue - State: closed - Opened by trevorgokey over 4 years ago - 1 comment

#113 - Support large-amplitude rotations

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

#112 - Wigner sample overwrite option

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

#110 - Energy restraints and PES modification design

Issue - State: open - Opened by leeping over 4 years ago

#109 - Sync molecule.py and nifty.py with ForceBalance

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