openmopac/mopac issues and pull requests

#168 - BZ Keyword

Issue - State: open - Opened by kamischi 11 months ago - 2 comments

#167 - Fix false negatives in testing

Pull Request - State: closed - Opened by godotalgorithm 12 months ago - 2 comments

#166 - GEO_REF bias value reading chokes on 2nd character

Issue - State: closed - Opened by zfekete2 12 months ago - 2 comments

#165 - Temporary PR to assist CCG w/ MOPAC building

Pull Request - State: closed - Opened by godotalgorithm 12 months ago

#164 - Merge June updates from JJPS

Pull Request - State: closed - Opened by godotalgorithm 12 months ago - 1 comment

#163 - SAS area discontinuities in COSMO tessellation

Issue - State: open - Opened by godotalgorithm 12 months ago - 2 comments

#162 - cmake error with newer python 3.11.2

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

#161 - Smiles/inchi input and PDBQT output

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

#160 - Fix GEO_REF constraint parsing & + extender bug

Pull Request - State: closed - Opened by godotalgorithm about 1 year ago - 2 comments

#158 - adds a new section to README.md for containers

Pull Request - State: closed - Opened by SinaMostafanejad about 1 year ago - 6 comments
Labels: enhancement

#156 - Compile with debug symbols when CMAKE_BUILD_TYPE=Debug

Pull Request - State: closed - Opened by ntBre about 1 year ago - 6 comments

#155 - Fix AUX bug

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

#154 - Small inconsistencies in the AUX file

Issue - State: closed - Opened by paulsaxe about 1 year ago
Labels: bug

#153 - Add archive installers for Mac & Windows

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

#152 - GEO_REF="self"0 requires DEBUG

Issue - State: closed - Opened by flatstik about 1 year ago - 7 comments

#150 - INDO output & tests

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

#149 - Missing INDO CISD Output Block (as in MOPAC2016) in the new MOPAC v22.0.6

Issue - State: closed - Opened by QuChem about 1 year ago - 1 comment

#148 - Activate numerical tests & add an erratic test

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

#147 - February updates from Jimmy

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

#146 - Fix some build/install problems

Pull Request - State: closed - Opened by godotalgorithm over 1 year ago - 5 comments

#145 - Remove erroneous legal statements

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

#144 - Licence/Copyright issues

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

#143 - Shared build, but no shared library

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

#142 - Static build broken

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

#137 - adding changes to cosmo

Pull Request - State: closed - Opened by QuChem over 1 year ago - 4 comments

#136 - November updates from Jimmy & minor bug fix

Pull Request - State: closed - Opened by godotalgorithm over 1 year ago - 3 comments

#135 - External point charges

Issue - State: open - Opened by aizvorski over 1 year ago - 4 comments
Labels: question

#134 - October updates from Jimmy Stewart & pre-patch cleanup

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

#133 - Keywords in strings

Issue - State: closed - Opened by godotalgorithm over 1 year ago - 1 comment

#132 - Coordinate output in AUX file has too few significant figures

Issue - State: open - Opened by paulsaxe over 1 year ago - 2 comments
Labels: bug

#131 - Gradients on the cell not available for most calculations

Issue - State: open - Opened by paulsaxe over 1 year ago
Labels: bug, enhancement

#130 - Optimize a chain or multiple residues

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

#129 - Is convergence in Mopac v22 inferior to Mopac2016?

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

#128 - Something like "JOB ENDED NORMALLY" or "MOPAC DONE"

Issue - State: closed - Opened by nwmoriarty over 1 year ago - 8 comments
Labels: bug

#126 - Python version requirement update

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

#125 - Read parameters from the input file

Pull Request - State: closed - Opened by ntBre over 1 year ago - 10 comments

#121 - Add check for in-source builds (#120)

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

#120 - All tests fail with shutil.SameFileError

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

#119 - Updates from JJP Stewart

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

#118 - Custom version of MOPAC with circa-2007 AUX file

Pull Request - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment

#117 - Clarify license

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

#114 - Correcting apparent typos in the reference data.

Pull Request - State: closed - Opened by paulsaxe almost 2 years ago - 1 comment
Labels: bug

#109 - Flang-compiled MOPAC problems

Issue - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment
Labels: bug

#108 - Flang compiler support

Pull Request - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment

#104 - Crashes on osx-arm64 conda-forge version

Issue - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment
Labels: bug

#103 - Bug fixes (AUX/GEO_DAT & FORCE size limiter)

Pull Request - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment

#97 - Questions regarding some specific parameters

Issue - State: open - Opened by ggoetten almost 2 years ago - 7 comments
Labels: question

#96 - API Features

Pull Request - State: open - Opened by gbarnes128 almost 2 years ago - 9 comments

#95 - Prevent EOF runtime errors in parsing SYMMETRY data

Pull Request - State: closed - Opened by godotalgorithm almost 2 years ago - 1 comment

#94 - Script for generating AM1-BCC charges?

Issue - State: open - Opened by ghutchis almost 2 years ago - 9 comments
Labels: enhancement

#92 - Segfault with symmetry calculations

Issue - State: closed - Opened by flatstik almost 2 years ago - 1 comment

#90 - Add a few missing test dependencies

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

#89 - Tests still fail on Fedora

Issue - State: closed - Opened by susilehtola about 2 years ago

#88 - pdb_compare2 test still fails

Issue - State: closed - Opened by susilehtola about 2 years ago

#87 - 22.0.3 symbol error on Scientific Linux release 7.9 (Nitrogen)

Issue - State: closed - Opened by jasonccole about 2 years ago - 5 comments
Labels: bug

#86 - Clarify test dependence w/ CTest properties

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

#85 - OpenMP linkage was broken again

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

#84 - NMR calculations and pH

Issue - State: open - Opened by flatstik about 2 years ago - 1 comment
Labels: enhancement

#83 - NQH-flipper

Issue - State: open - Opened by flatstik about 2 years ago - 5 comments
Labels: enhancement

#82 - Compilation problem with latest github pull (27.06.2022)

Issue - State: closed - Opened by flatstik about 2 years ago - 6 comments

#81 - Segfault on INDO calculation

Issue - State: closed - Opened by afandiadib about 2 years ago - 4 comments
Labels: bug

#80 - residues test fails on Fedora

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

#79 - Avoid reading endian-dependent test files by regenerating them

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

#78 - crambin test fails on s390x

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

#77 - Fix handling of OpenMP.

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

#76 - MOPAC fails to link

Issue - State: closed - Opened by susilehtola about 2 years ago - 1 comment

#75 - Ignore 'GRADIENT NORM' output in tests

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

#74 - Align OpenMP linking w/ BLAS

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

#73 - OpenMP library conflicts on Linux

Issue - State: closed - Opened by godotalgorithm about 2 years ago

#72 - Install OMP shared library AND symbolic link

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

#71 - Fix erratic printing of GRADIENT NORM

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

#70 - Remove test dependencies & finish cleaning up redundant testing code

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

#69 - Fix MOZYME density matrix indexing & reference timer in to_screen

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

#68 - AUX file corruption & crashes for large MOZYME calculations

Issue - State: closed - Opened by godotalgorithm about 2 years ago

#67 - Hard to reproduce test failures

Issue - State: closed - Opened by susilehtola about 2 years ago - 4 comments

#66 - Missing TOTAL ENERGY, ELECTRONIC ENERGY, and CORE-CORE REPULSION

Issue - State: open - Opened by godotalgorithm about 2 years ago - 1 comment
Labels: wontfix

#65 - Expand test coverage

Issue - State: open - Opened by godotalgorithm about 2 years ago - 2 comments
Labels: help wanted, good first issue

#64 - Concurrency issue in tests

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

#63 - Install mopac-bz only if BUILD_WINMOPAC is set

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

#62 - Fix control-flow bug in LOCATE-TS

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

#61 - Cleaner tests

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

#60 - LOCATE-TS problems on simple examples

Issue - State: closed - Opened by godotalgorithm about 2 years ago - 1 comment

#59 - Tests weren't actually being run

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

#58 - Simplifications to testing code

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

#57 - TS bug fix (round 2)

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

#56 - TS bug fix

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

#55 - Reactivate THREADS keyword

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

#54 - IRC / DRC Segfault

Issue - State: closed - Opened by flatstik about 2 years ago - 23 comments

#53 - Detect python instead of using hardcoded value for python executable

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

#52 - Add MDI Engine Functionality

Pull Request - State: open - Opened by taylor-a-barnes about 2 years ago

#51 - Remove conventional COSMO size limiter

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

#50 - Fix ++ behavior in GEO_REF files

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

#49 - May JJPS updates

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

#48 - interface integration

Issue - State: open - Opened by thegodone about 2 years ago - 1 comment
Labels: enhancement

#47 - Typo LAMDA --> LAMBDA

Issue - State: closed - Opened by flatstik about 2 years ago - 2 comments
Labels: good first issue

#46 - Fix Linux installer (missing OpenMP library)

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

#45 - LOCATE-TS run

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

#44 - Broken mopac-win

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

#41 - Add system path feature to Qt installer

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

#40 - Charge indicators on atom names seem to have no effect.

Issue - State: open - Opened by paulsaxe about 2 years ago - 5 comments
Labels: enhancement

GitHub / openmopac/mopac issues and pull requests