Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / grimme-lab/xtb_docs issues and pull requests

#125 - tblite library issue MacOS arm64

Issue - State: open - Opened by Teo-98 3 months ago

#124 - xtb Dynamic -strentch

Issue - State: open - Opened by xiaoershu-li 3 months ago

#123 - PTB documentation

Pull Request - State: closed - Opened by marcelmbn 3 months ago
Labels: enhancement

#122 - Fix Sphinx warnings during building the HTML docs

Pull Request - State: closed - Opened by marcelmbn 3 months ago - 1 comment
Labels: bug

#121 - Censo2

Pull Request - State: closed - Opened by lmseidler 3 months ago

#120 - Censo2

Pull Request - State: closed - Opened by lmseidler 3 months ago

#119 - CENSO doc update

Pull Request - State: closed - Opened by lmseidler 3 months ago

#118 - Censo2

Pull Request - State: closed - Opened by lmseidler 4 months ago

#117 - No density file is written with --spinpol option

Issue - State: open - Opened by zilviuz about 1 year ago - 2 comments

#116 - Fix option in compilation instructions

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

#115 - Update geometry table from mctc-lib supported files

Pull Request - State: open - Opened by awvwgk about 1 year ago
Labels: xtb

#114 - GFN-FF output files

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

#113 - MAINT: Minor typo

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

#112 - add total energy

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

#111 - updated qcxms docs

Pull Request - State: closed - Opened by gorges97 over 1 year ago

#110 - fixed typo in requirements file

Pull Request - State: closed - Opened by gorges97 over 1 year ago

#109 - update from sphinx-panels to sphinx-design

Pull Request - State: closed - Opened by gorges97 over 1 year ago

#108 - updated from deprecated sphinx-panel package to sphinx-design package

Pull Request - State: closed - Opened by gorges97 over 1 year ago

#107 - Initial documentation of spGFNn-xTB

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

#106 - Update requirements.txt to be version independent

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

#105 - clarify --chrg for ONIOM

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

#104 - Update xtb_docking.rst

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

#103 - Issue with installing xtb locally

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

#102 - Plotting IR spectra

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

#101 - xtbdocs DIPRO

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

#100 - update the content of tarball

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

#99 - Update ONIOM

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

#98 - add description of mdrestart

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

#97 - Update xtb_thermo.rst

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

#96 - MD restart indicator

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

#95 - aISS example check

Issue - State: open - Opened by joegair almost 2 years ago

#94 - UHF in xtb

Issue - State: open - Opened by WentongZhou almost 2 years ago

#93 - Explanation for charges

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

#92 - ONIOM page

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

#91 - Update aISS documentation

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

#90 - updated QCxMS manual

Pull Request - State: closed - Opened by gorges97 about 2 years ago

#89 - Adding aISS citation

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

#88 - Modified/removed CREST files to activate URL redirect

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

#86 - IR submodule description

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

#85 - Update default for QCG frequency calculations

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

#84 - Correcting a typo in the aISS manual

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

#83 - Update QCG manual for aISS use.

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

#82 - Update of the QCG Instruction

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

#81 - Including an Instruction on how to use the aISS algorithm

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

#80 - corrected plotms descriptions

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

#79 - QCxMS v.5.2.0 update

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

#78 - About excluding constrained atoms in the RMSD atom list in MTD

Issue - State: open - Opened by SebastianWellig almost 3 years ago
Labels: crest

#77 - fixed typo in xcontrol

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

#76 - Indexing in constrain file

Issue - State: open - Opened by andre-cloud almost 3 years ago - 1 comment
Labels: xtb

#75 - Addressed compilation error: double energy was not defined.

Pull Request - State: closed - Opened by pultar almost 3 years ago - 2 comments

#74 - Updates EI setting informations

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

#73 - Adds SCINE wrapper to the community page

Pull Request - State: closed - Opened by steinmig almost 3 years ago
Labels: xtb, external

#72 - Add post on DFTB+ 21.2 with xTB support

Pull Request - State: closed - Opened by awvwgk about 3 years ago
Labels: xtb, external

#71 - Fixing Typos

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

#70 - Docs for QCG

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

#69 - add pyvibms support

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

#68 - Fix GFN-FF wrtopo docs, methionine.xyz can be copied now

Pull Request - State: closed - Opened by Thomas3R about 3 years ago

#67 - Add wrtopo flag to GFN-FF docs

Pull Request - State: closed - Opened by Thomas3R about 3 years ago

#67 - Add wrtopo flag to GFN-FF docs

Pull Request - State: closed - Opened by Thomas3R about 3 years ago

#66 - update pqcxms and PlotMS details

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

#65 - update version 6.0

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

#64 - Update for the CENSO docs

Pull Request - State: closed - Opened by gorges97 about 3 years ago - 1 comment
Labels: censo

#63 - ABCluster has implemented xTB as an energy evaluation engine

Issue - State: open - Opened by ZhangJunQCC about 3 years ago
Labels: xtb

#62 - Censo

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

#61 - Add post for availability of CREST on conda-forge

Pull Request - State: closed - Opened by awvwgk over 3 years ago
Labels: crest

#60 - added OR paper information

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

#59 - update of the layout

Pull Request - State: closed - Opened by gasevic over 3 years ago
Labels: crest

#58 - Added PlotMS command line option descirptions

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

#57 - updated QCxMS flowchart and keywords

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

#56 - updated flag information

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

#55 - Update xtb-version-6.4.1.rst

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

#54 - H0 tuning and layout of CREST Keywords

Pull Request - State: closed - Opened by gasevic over 3 years ago
Labels: enhancement, crest

#53 - ERROR of pbc of xtb6.3.2

Issue - State: closed - Opened by sbkk000 almost 4 years ago - 5 comments
Labels: duplicate

#52 - Censo

Pull Request - State: closed - Opened by fabothch almost 4 years ago

#51 - wide tables

Pull Request - State: closed - Opened by fabothch almost 4 years ago - 1 comment

#50 - Enable sphinx extensions for docs

Pull Request - State: closed - Opened by awvwgk almost 4 years ago - 2 comments

#49 - Allow toggling of admonition blocks

Pull Request - State: closed - Opened by awvwgk almost 4 years ago - 3 comments

#48 - Adding SPH calculations to xtbdocs

Pull Request - State: closed - Opened by sespic almost 4 years ago

#47 - Update xtbrelatedrefs.rst

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

#45 - Update md.rst

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

#44 - Fix path example

Pull Request - State: closed - Opened by awvwgk about 4 years ago
Labels: bug, xtb

#43 - xTB in Other Quantum Chemistry Programs

Issue - State: closed - Opened by ltalirz over 4 years ago - 2 comments

#42 - Update xcontrol.rst

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

#41 - Reparametrization Instructions

Issue - State: open - Opened by jolayfield over 4 years ago - 9 comments
Labels: enhancement, xtb

#40 - Add short guide on MTD reaction path finder

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb

#39 - Add notes regarding improved atom list features

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb

#38 - updates on the documents: implicit solvation & detailed input & geometry optimization

Issue - State: open - Opened by shuxiansheng2 over 4 years ago - 3 comments
Labels: xtb

#36 - ENSO nmrplot experimental data

Issue - State: open - Opened by PikachuSauvage over 4 years ago - 2 comments

#35 - Add link to Turbomole

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb, external

#34 - Add links to man pages

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb

#33 - xtb

Issue - State: closed - Opened by lcdamoy over 4 years ago - 1 comment
Labels: invalid

#32 - Update API documentation

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb

#31 - Add documentation regarding submodules

Pull Request - State: closed - Opened by awvwgk over 4 years ago
Labels: xtb

#30 - Adding GFN-FF to the documentary

Pull Request - State: closed - Opened by sespic over 4 years ago
Labels: xtb

#28 - CREST ensemble entropies ~9.1344 J/mol•k

Issue - State: closed - Opened by ghutchis almost 5 years ago - 5 comments
Labels: enhancement, crest

#27 - xtb and Turbomole

Issue - State: closed - Opened by mhrmsn almost 5 years ago - 2 comments
Labels: xtb, external

#26 - Add cuby4 as framework supporting xtb

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

#25 - gbsa with benzene and gfn2

Issue - State: closed - Opened by tobigithub almost 5 years ago - 5 comments

#24 - updating enso and crest documentation

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