molovol/MoloVol issues and pull requests

#141 - Install MoloVol directly to server

Pull Request - State: open - Opened by jmaglic 9 months ago - 3 comments

#140 - Integrate cmake build into dockerfile

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

#139 - MoloVov 1.1.1 MacOS Sonoma

Issue - State: closed - Opened by jp78fr 9 months ago - 3 comments
Labels: bug, macOS

#138 - fix build not working

Pull Request - State: closed - Opened by BSVogler about 1 year ago
Labels: bug, web app

#137 - Prepare launch for v1.1.1 – Link time optimisation update

Pull Request - State: closed - Opened by jmaglic about 1 year ago
Labels: enhancement

#136 - Clean up

Pull Request - State: closed - Opened by jmaglic about 1 year ago
Labels: web app

#135 - Dockerfiles cleanup

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

#134 - Result examples on web page

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

#133 - Cpack dmg

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

#132 - Add CPack support for building Debian package

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

#131 - fix duplicate atoms at the border

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

#130 - support compiling with cmake files

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

#129 - Vmol in summary

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

#128 - Differentiate vdw and ionic radii in the UI

Issue - State: open - Opened by rlavendomme about 2 years ago
Labels: enhancement

#127 - Add feature: import ions separately

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

#126 - Ionic radii

Pull Request - State: closed - Opened by rlavendomme over 2 years ago
Labels: enhancement

#125 - Improved probe shell type voxel search

Issue - State: open - Opened by rlavendomme over 2 years ago
Labels: enhancement

#124 - Optimization depth changes results in rare cases

Issue - State: open - Opened by rlavendomme over 2 years ago
Labels: bug

#123 - Remove Xcode files, provide Xcode support in CMake

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

#122 - Cli errormsg

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

#121 - CMake rework

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

#119 - MVP webform

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

#118 - UX: CLI is not telling which arguments are required

Issue - State: closed - Opened by BSVogler over 2 years ago
Labels: enhancement

#117 - Default elements file not working

Issue - State: closed - Opened by BSVogler over 2 years ago - 3 comments
Labels: bug

#116 - Allow compiling headless version without wxwidget

Issue - State: open - Opened by BSVogler over 2 years ago
Labels: enhancement

#115 - Add support for cmake

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

#114 - [Solved] Issue recognising space group from imported CIF file

Issue - State: closed - Opened by jmaglic over 2 years ago
Labels: documentation

#113 - Read charge from PDB files and list charged atoms separately

Issue - State: closed - Opened by jmaglic over 2 years ago - 1 comment
Labels: enhancement

#112 - Allow exporting individual cavities

Issue - State: open - Opened by jmaglic over 2 years ago
Labels: enhancement

#111 - Make "Optimisation Depth" widget inaccessible on program start

Issue - State: open - Opened by jmaglic over 2 years ago
Labels: enhancement

#110 - Parallelising sections of the program to boost performance

Issue - State: open - Opened by jmaglic over 2 years ago - 1 comment
Labels: enhancement

#109 - Dockerfiles for REST-API for calculation back-end

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

#108 - CLI/headless build

Issue - State: closed - Opened by BSVogler about 3 years ago - 4 comments
Labels: enhancement, wontfix

#107 - Mac build is not notarized

Issue - State: closed - Opened by BSVogler about 3 years ago - 1 comment
Labels: documentation, wontfix, macOS

#106 - V1.0.0 update

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

#105 - Cavity type

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

#104 - Cif reader

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

#103 - merge master

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

#102 - Update version

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

#101 - Filepath fix

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

#100 - Recognize variants of space groups

Issue - State: closed - Opened by rlavendomme about 3 years ago - 1 comment
Labels: enhancement

#99 - Add drop down control for probe 1 input

Pull Request - State: closed - Opened by jmaglic about 3 years ago - 2 comments
Labels: enhancement

#98 - Report changes

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

#97 - Add the ability to sort the cavity output table

Issue - State: open - Opened by jmaglic over 3 years ago - 2 comments
Labels: enhancement

#96 - [Solved] Executable requires libtiff.dylib to be installed (v0.1.0.dev)

Issue - State: closed - Opened by jmaglic over 3 years ago
Labels: documentation, macOS

#95 - Introduce static linking for libtiff in Makefile

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

#94 - Remove filesystem for backwards compatibility

Pull Request - State: closed - Opened by jmaglic over 3 years ago
Labels: macOS

#93 - Macroscopic volumes and areas calculation

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

#92 - Random improvements

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

#91 - Fix issue when displaying cavities in unicode mode

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

#90 - Convert volumes and surface areas from nanoscale to macroscale

Issue - State: closed - Opened by rlavendomme over 3 years ago - 3 comments
Labels: enhancement

#89 - Command line interface

Pull Request - State: closed - Opened by jmaglic over 3 years ago
Labels: enhancement

#88 - Differentiate between isolated Cavities, Tunnels, and Pockets

Issue - State: closed - Opened by jmaglic over 3 years ago - 5 comments
Labels: enhancement

#87 - Universal binary

Pull Request - State: closed - Opened by jmaglic over 3 years ago
Labels: macOS

#86 - Linux installer

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

#85 - Catch exception for unused PDB file properties

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

#84 - incomplete PDB atom line not read properly

Issue - State: closed - Opened by rlavendomme over 3 years ago
Labels: bug

#83 - Mac bundle

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

#82 - Replace SetLabel with SetValue for TextCtrls

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

#81 - Backlog

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

#80 - Fix Memory leaks

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

#79 - UI minor fixes

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

#78 - Element symbols

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

#77 - Change angstrom symbol to "A" in report file

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

#76 - Gui rework

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

#75 - fix rounding error

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

#74 - fix unit cell surface calc

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

#73 - Unit cell surfaces

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

#72 - Diagonal search

Pull Request - State: closed - Opened by jmaglic over 3 years ago
Labels: enhancement

#71 - Add the ability to list connected cavities

Issue - State: open - Opened by jmaglic over 3 years ago - 2 comments
Labels: enhancement

#70 - Surface area

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

#69 - Cavities report

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

#68 - Flood fill

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

#67 - change UTF-8 to unicode

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

#66 - Unit cell volumes

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

#65 - Two probe mode

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

#64 - Default value for two probe mode doesn't work properly

Issue - State: closed - Opened by jmaglic over 3 years ago - 2 comments
Labels: bug

#63 - Memory

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

#62 - Report revamp

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

#61 - add-calc-options

Pull Request - State: closed - Opened by rlavendomme over 3 years ago - 4 comments

#60 - fix compilation errors and warnings

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

#59 - Neighbour search

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

#58 - Revert "Add feature for determining excluded/ void volume"

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

#57 - Neighbour search

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

#56 - Add feature for determining excluded/ void volume

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

#55 - Issues with output files

Issue - State: closed - Opened by jmaglic over 3 years ago - 1 comment
Labels: enhancement

#54 - Save common const arguments for Voxel class methods as static members

Issue - State: closed - Opened by jmaglic almost 4 years ago
Labels: enhancement

#53 - Fix memory leaks

Issue - State: closed - Opened by jmaglic almost 4 years ago - 3 comments
Labels: bug

#52 - Crystal unit cell

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

#51 - Guide for ubuntu

Issue - State: closed - Opened by BSVogler about 4 years ago - 1 comment
Labels: enhancement, Linux

#50 - Changes in the file path text field don't register correctly

Issue - State: closed - Opened by jmaglic about 4 years ago - 2 comments
Labels: bug, macOS

#49 - File import

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

#48 - Crystal unit cell analysis

Issue - State: closed - Opened by rlavendomme about 4 years ago - 1 comment
Labels: enhancement, discussion

#47 - Remove white background in text controls

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

#46 - Update wx grid events

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

#45 - Compile in Xcode fails

Issue - State: closed - Opened by BSVogler about 4 years ago - 3 comments
Labels: bug

#44 - Add Voxel renderer.

Pull Request - State: open - Opened by BSVogler about 4 years ago - 4 comments

#42 - Atom radii aren't imported after atom file selection

Issue - State: closed - Opened by jmaglic about 4 years ago - 1 comment
Labels: bug

#40 - Create LICENSE

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

#39 - Separate GUI control from GUI settings

Issue - State: closed - Opened by jmaglic about 4 years ago - 2 comments
Labels: enhancement

GitHub / molovol/MoloVol issues and pull requests