diff --git a/doc/notes b/doc/notes index fb50fc03..abcd9cc3 100644 --- a/doc/notes +++ b/doc/notes @@ -1,17 +1,6 @@ TODO LIST: ~~~~~~~~~~ - - compile open babel statically on all platforms (allows bespoke changes) - - remove plugin directory - - remove dynamic library in distribution - - formats need checking individually, cml, for example, does not work - cml needs the libxml - - - Samples for the Parser/test directory: - - iqmol archive - - charges file - - esp/hf/mo plot files from QChem - - clean up MoleculeLayer class - For the geometry configurator, a context menu should allow the user to export the coordinates to a file. (This can be done with copy and paste) @@ -25,7 +14,6 @@ TODO LIST: - Block further updates if one is active - THINGS TO CONSIDER: - CubeDataLayer currently duplicates the grid data, which is a wasteful - Concept of an engine, these would correspond to threaded tasks that require @@ -41,19 +29,9 @@ THINGS TO CONSIDER: - JobMonitor list saved too often - - IQmol 2.7 ~~~~~~~~~ - o File Formats - - Molden input format (http://www.cmbi.ru.nl/molden/molden_format.html) - - Archive file - - Samples for the Parser/test directory: - - iqmol archive - - charges file - - esp/hf/mo plot files from QChem - o Spectra: - UV and examination of excited states - Spin flip/MOM @@ -107,7 +85,7 @@ IQmol 3.0 o For plots, (eg. ESP) generate suggested box boundaries. * Viewer - o Clipping planes - a new global object (mouse grabber) + o Probe planes - a new global object (mouse grabber) - Display property (eg. ESP) - Configure color, transparency, size, border o Adjustable resolution for large systems. diff --git a/src/Layer/AtomLayer.C b/src/Layer/AtomLayer.C index 601a6ff6..bf68ef8f 100644 --- a/src/Layer/AtomLayer.C +++ b/src/Layer/AtomLayer.C @@ -101,6 +101,9 @@ Atom::Atom(int Z) : Primitive("Atom"), m_charge(0.0), m_spin(0.0), setVibrationVectorColor(Preferences::VibrationVectorColor()); } + // We don't allow changes to the valency at the moment as it seems to be unstable + // Need to check the OpenBabel code again. + return; QActionGroup* hybrids(new QActionGroup(this)); QStringList labels; labels << "sp" << "sp2" << "sp3" << "Square Planar" diff --git a/src/Main/IQmol.h b/src/Main/IQmol.h index ef918873..9ed47d3f 100644 --- a/src/Main/IQmol.h +++ b/src/Main/IQmol.h @@ -34,7 +34,7 @@ #include #define FOREVER ( std::numeric_limits::max() ) -#define IQMOL_VERSION "2.8.0" +#define IQMOL_VERSION "2.8.0b" #define IQMOL_YEAR "2016" class QToolButton; diff --git a/src/Process/ServerConfigurationDialog.C b/src/Process/ServerConfigurationDialog.C index a9f8b178..7cae17e4 100644 --- a/src/Process/ServerConfigurationDialog.C +++ b/src/Process/ServerConfigurationDialog.C @@ -262,7 +262,9 @@ bool ServerConfigurationDialog::copyTo(ServerConfiguration* config) } if (m_dialog.workingDirectory->text().contains("~")) { - QMsgBox::warning(this, "IQmol", "Use of shortcut ~ in working directory not supported"); + QString msg("Use of ~ shortcut in working directory may not work\n"); + msg += "Suggest using $HOME or full path"; + QMsgBox::warning(this, "IQmol", msg); return false; } }