openchemistry π¨βπ»π 447Supermodule containing submodules and external project to build all components |
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openchemistrySupermodule containing submodules and external project to build all components |
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tomviz π¨βπ»π 1383Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data |
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tomvizCross platform, open source application for the processing, visualization, and analysis of 3D tomography data |
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tomviz-superbuild π¨βπ»π 325Superbuild to make packaging simpler for Tomviz |
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tomviz-superbuildSuperbuild to make packaging simpler for Tomviz |
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avogadro π¨βπ»π 1165Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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avogadroAvogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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chemicaljson π¨βπ»π 23Development of the Chemical JSON data representation |
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chemicaljsonDevelopment of the Chemical JSON data representation |
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molequeue π¨βπ»π 290Desktop integration of high performance computing resources |
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molequeueDesktop integration of high performance computing resources |
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avogadroapp π¨βπ»π 297Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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avogadroappAvogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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avogadrodata π¨βπ»π 39Repository for support data used by the Open Chemistry projects (including Avogadro 2) |
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avogadrodataRepository for support data used by the Open Chemistry projects (including Avogadro 2) |
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avogadrolibs π¨βπ»π 1098Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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avogadrolibsAvogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. |
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openqube π¨βπ»π 33Open quantum processing library, read output files, generate MOs and electron density cubes. |
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openqubeOpen quantum processing library, read output files, generate MOs and electron density cubes. |
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vtk-modularization π¨βπ»π 15Scripts for VTK modularization |
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vtk-modularizationScripts for VTK modularization |
15
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angohr π¨βπ»π 22Experiments with C++20, modules, packaging |
22
10
0
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angohrExperiments with C++20, modules, packaging |
22
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10
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mongochem π¨βπ»π 163Qt MongoDB desktop cheminformatics application - this project is no longer active |
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mongochemQt MongoDB desktop cheminformatics application - this project is no longer active |
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qmicroscope π¨βπ»π 26You probably don't want to use this yet... |
26
0
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![]() |
qmicroscopeYou probably don't want to use this yet... |
26
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tomviztutorial π¨βπ»π 24Tutorial slides on the use of Tomviz |
24
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1
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![]() |
tomviztutorialTutorial slides on the use of Tomviz |
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workflow-testing π¨βπ»π 32Just testing out workflow stuff... |
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![]() |
workflow-testingJust testing out workflow stuff... |
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databroker-server π¨βπ»π 17HTTP server exposing the DataBroker API in a language agnostic way |
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0
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![]() |
databroker-serverHTTP server exposing the DataBroker API in a language agnostic way |
17
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databroker-client π¨βπ»π 8A web client for DataBroker server using TypeScript, React and Material UI |
8
0
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![]() |
databroker-clientA web client for DataBroker server using TypeScript, React and Material UI |
8
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0
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3
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AvogadroVTK π¨βπ»π 8Avogadro VTK extension, primarily using the volume rendering from VTK to look at electronic structure |
8
2
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![]() |
AvogadroVTKAvogadro VTK extension, primarily using the volume rendering from VTK to look at electronic structure |
8
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2
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QUI π¨βπ»π 5The Q-Chem User Interface |
5
1
1
|
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![]() |
QUIThe Q-Chem User Interface |
5
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1
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1
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tomoco π¨βπ»π 3An experimental Qt-based GUI developed in Python for data acquisition at NSLS-II |
3
0
0
|
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![]() |
tomocoAn experimental Qt-based GUI developed in Python for data acquisition at NSLS-II |
3
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0
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0
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mongochemclient π¨βπ»π 133Web client code for the MongoChem project |
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mongochemclientWeb client code for the MongoChem project |
133
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tomvizsuper π¨βπ»π 9A developer-centric superbuild for Tomviz |
9
0
0
|
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![]() |
tomvizsuperA developer-centric superbuild for Tomviz |
9
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0
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0
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avogadro-swireengine π¨βπ»π 6A simple wire engine plugin example project built against the installed Avogadro library |
6
2
0
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![]() |
avogadro-swireengineA simple wire engine plugin example project built against the installed Avogadro library |
6
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2
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0
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qnetworktoy π¨βπ»π 4A toy example using C++14, Qt 5 and hitting supplied URLs to echo data back |
4
0
0
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![]() |
qnetworktoyA toy example using C++14, Qt 5 and hitting supplied URLs to echo data back |
4
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0
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0
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reprotomo2021 π¨βπ»π 2Talk for Computational Imaging track 2021 |
2
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![]() |
reprotomo2021Talk for Computational Imaging track 2021 |
2
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1
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1
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0
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0
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BookBuilder π¨βπ»π 1Repository for building books from the open chapters |
1
0
0
|
||||
![]() |
BookBuilderRepository for building books from the open chapters |
1
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0
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0
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cppx π¨βπ»π 1Just exploration of some C++ with my son, likely nothing of too much interest to the wider world |
1
0
0
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![]() |
cppxJust exploration of some C++ with my son, likely nothing of too much interest to the wider world |
1
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0
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0
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jupyter-examples π¨βπ»π 10Provide some example JupyterLab notebooks showing off independent Open Chemistry components |
10
8
2
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![]() |
jupyter-examplesProvide some example JupyterLab notebooks showing off independent Open Chemistry components |
10
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8
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2
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tomvizweb π¨βπ»π 9Tomviz web code supporting the Tomviz desktop application for web export of data |
9
1
3
|
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![]() |
tomvizwebTomviz web code supporting the Tomviz desktop application for web export of data |
9
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1
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3
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mongochemserver π¨βπ»π 80Server code for MongoChem chemical data |
80
15
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![]() |
mongochemserverServer code for MongoChem chemical data |
80
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15
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7
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metasearch π¨βπ»π 16Search client capable of searching multiple data repositories |
16
0
0
|
||||
![]() |
metasearchSearch client capable of searching multiple data repositories |
16
|
0
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0
|
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bluesky-webclient π¨βπ»π 36A React Material UI based web client developed in TypeScript to enable acquisition of data on the web with bluesky |
36
7
7
|
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![]() |
bluesky-webclientA React Material UI based web client developed in TypeScript to enable acquisition of data on the web with bluesky |
36
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7
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7
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avogenerators π¨βπ»π 7Python input file generators for Avogadro 2 |
7
5
14
|
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![]() |
avogeneratorsPython input file generators for Avogadro 2 |
7
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5
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14
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html-molecule π¨βπ»π 5Simple examples of using the Open Chemistry HTML molecule tags to visualize data statically |
5
0
0
|
||||
![]() |
html-moleculeSimple examples of using the Open Chemistry HTML molecule tags to visualize data statically |
5
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0
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0
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MetaForge π¨βπ»π 14HyperThough File Uploading using PySide2/Qt5 |
14
2
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![]() |
MetaForgeHyperThough File Uploading using PySide2/Qt5 |
14
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2
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3
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bluesky-pods π¨βπ»π 13Very experimental podman scripts for running bluesky and friends in a pod. |
13
0
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![]() |
bluesky-podsVery experimental podman scripts for running bluesky and friends in a pod. |
13
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0
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11
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mongochemdeploy π¨βπ»π 30Scripts to install/deploy the MongoChem server/web client |
30
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8
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mongochemdeployScripts to install/deploy the MongoChem server/web client |
30
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7
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8
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VTK π¨βπ»π 1972Mirror of Visualization Toolkit repository |
1972
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![]() |
VTKMirror of Visualization Toolkit repository |
1972
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1753
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948
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hexrdgui π¨βπ»π 77Qt5 PySide2 based GUI for the HEXRD library. |
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hexrdguiQt5 PySide2 based GUI for the HEXRD library. |
77
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12
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7
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materialsdatabank π¨βπ»π 14An information portal for 3D atomic electron tomography data |
14
5
2
|
||||
![]() |
materialsdatabankAn information portal for 3D atomic electron tomography data |
14
|
5
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2
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bluesky-widgets π¨βπ»π 18Components for graphical applications that interact with bluesky libraries |
18
5
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![]() |
bluesky-widgetsComponents for graphical applications that interact with bluesky libraries |
18
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5
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18
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4
0
0
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|||||
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4
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QtTesting π¨βπ»π 7This is a mirror of the Gitlab repository. Please use Gitlab for PRs and Issues. |
7
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![]() |
QtTestingThis is a mirror of the Gitlab repository. Please use Gitlab for PRs and Issues. |
7
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7
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12
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2
0
0
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2
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0
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openbabel π¨βπ»π 85Open Babel is a chemical toolbox designed to speak the many languages of chemical data. |
85
615
331
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![]() |
openbabelOpen Babel is a chemical toolbox designed to speak the many languages of chemical data. |
85
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615
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331
|
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langmuir π¨βπ»π 21Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells |
21
12
8
|
||||
![]() |
langmuirLangmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells |
21
|
12
|
8
|
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QtTesting π¨βπ»π 14Copy of QtTesting |
14
0
0
|
||||
![]() |
QtTestingCopy of QtTesting |
14
|
0
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0
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legate π¨βπ»π 1The Foundation for All Legate Libraries |
1
207
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![]() |
legateThe Foundation for All Legate Libraries |
1
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207
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62
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meetings π¨βπ»π 14Products from Working towards Sustainable Software for Science: Practice and Experiences (WSSSPE) activities |
14
17
34
|
||||
![]() |
meetingsProducts from Working towards Sustainable Software for Science: Practice and Experiences (WSSSPE) activities |
14
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17
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34
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bluesky-live π¨βπ»π 2EXPERIMENTAL components for creating and using streaming data |
2
2
4
|
||||
![]() |
bluesky-liveEXPERIMENTAL components for creating and using streaming data |
2
|
2
|
4
|
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QCSchema π¨βπ»π 2A Schema for Quantum Chemistry |
2
80
29
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![]() |
QCSchemaA Schema for Quantum Chemistry |
2
|
80
|
29
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1
0
5
|
|||||
![]() |
1
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0
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5
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N2SNUserTools π¨βπ»π 1User tools for the NSLS-II Science Network. Report issues to https://jira.nsls2.bnl.gov/projects/N2SNUT |
1
0
1
|
||||
![]() |
N2SNUserToolsUser tools for the NSLS-II Science Network. Report issues to https://jira.nsls2.bnl.gov/projects/N2SNUT |
1
|
0
|
1
|
|
stempy π¨βπ»π 10Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/ |
10
9
8
|
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![]() |
stempyToolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/ |
10
|
9
|
8
|
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gflags-feedstock π¨βπ»π 1A conda-smithy repository for gflags. |
1
1
18
|
||||
![]() |
gflags-feedstockA conda-smithy repository for gflags. |
1
|
1
|
18
|
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avogadro-ugm2018 π¨βπ»π 1Materials for the 2018 Avogadro Users Group Meeting |
1
1
2
|
||||
![]() |
avogadro-ugm2018Materials for the 2018 Avogadro Users Group Meeting |
1
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1
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2
|
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xmidas π¨βπ»π 3MIDAS (Multimodal Image Data Analysis Software) |
3
0
1
|
||||
![]() |
xmidasMIDAS (Multimodal Image Data Analysis Software) |
3
|
0
|
1
|
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profile_collection π¨βπ»π 1Collection ipython profile |
1
0
4
|
||||
![]() |
profile_collectionCollection ipython profile |
1
|
0
|
4
|
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VisItBridge π¨βπ»π 10Copy of VisItBridge |
10
0
0
|
||||
![]() |
VisItBridgeCopy of VisItBridge |
10
|
0
|
0
|
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oc-web-components π¨βπ»π 5Web components supporting the Open Chemistry project |
5
8
8
|
||||
![]() |
oc-web-componentsWeb components supporting the Open Chemistry project |
5
|
8
|
8
|
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CMP π¨βπ»π 3CMake macros and project setup scripts |
3
0
12
|
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![]() |
CMPCMake macros and project setup scripts |
3
|
0
|
12
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|
1
0
1
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|||||
![]() |
1
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0
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1
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||
numbast π¨βπ»π 1Numbast is a tool to build an automated pipeline that converts CUDA APIs into Numba bindings. |
1
42
9
|
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![]() |
numbastNumbast is a tool to build an automated pipeline that converts CUDA APIs into Numba bindings. |
1
|
42
|
9
|
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nsls2-api π¨βπ»π 1NSLS-II API |
1
0
1
|
||||
![]() |
nsls2-apiNSLS-II API |
1
|
0
|
1
|
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mongochemweb π¨βπ»π 1Web components for the MongoChemWeb project, part of the Open Chemistry project |
1
0
2
|
||||
![]() |
mongochemwebWeb components for the MongoChemWeb project, part of the Open Chemistry project |
1
|
0
|
2
|
|
TomvizToolbox π¨βπ»π 1DREAM3D Plugin to remote control Tomviz (http://www.tomviz.org) |
1
0
1
|
||||
![]() |
TomvizToolboxDREAM3D Plugin to remote control Tomviz (http://www.tomviz.org) |
1
|
0
|
1
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|
1
0
0
|
|||||
![]() |
1
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0
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0
|
||
bluesky-slides π¨βπ»π 1a reveal.js slide presentation about bluesky/ophyd/databroker |
1
1
6
|
||||
![]() |
bluesky-slidesa reveal.js slide presentation about bluesky/ophyd/databroker |
1
|
1
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6
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1
0
1
|
|||||
![]() |
1
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0
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1
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tiled π¨βπ»π 2This is an experimental prototype. |
2
19
24
|
||||
![]() |
tiledThis is an experimental prototype. |
2
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19
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24
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bluesky.github.io π¨βπ»π 2project-wide landing page published at blueskyproject.io using GitHub Pages |
2
0
5
|
||||
![]() |
bluesky.github.ioproject-wide landing page published at blueskyproject.io using GitHub Pages |
2
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0
|
5
|
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databroker π¨βπ»π 6Unified API pulling data from multiple sources |
6
17
33
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![]() |
databrokerUnified API pulling data from multiple sources |
6
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17
|
33
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bluesky π¨βπ»π 5experiment orchestration and data acquisition |
5
71
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![]() |
blueskyexperiment orchestration and data acquisition |
5
|
71
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57
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bluesky-queueserver π¨βπ»π 1Server for queueing plans |
1
5
14
|
||||
![]() |
bluesky-queueserverServer for queueing plans |
1
|
5
|
14
|
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event-model π¨βπ»π 1data model for event-based data collection and analysis |
1
8
17
|
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![]() |
event-modeldata model for event-based data collection and analysis |
1
|
8
|
17
|
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tomopy π¨βπ»π 1Tomographic Reconstruction in Python |
1
216
236
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![]() |
tomopyTomographic Reconstruction in Python |
1
|
216
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236
|
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psi4 π¨βπ»π 1Open-Source Quantum Chemistry β an electronic structure package in C++ driven by Python |
1
649
347
|
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![]() |
psi4Open-Source Quantum Chemistry β an electronic structure package in C++ driven by Python |
1
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649
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347
|
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ITK π¨βπ»π 17Insight Toolkit (ITK) -- Official Repository. ITK builds on a proven, spatially-oriented architecture for processing, segmentation, and registration of scientific images in two, three, or more dimensions. |
17
957
556
|
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![]() |
ITKInsight Toolkit (ITK) -- Official Repository. ITK builds on a proven, spatially-oriented architecture for processing, segmentation, and registration of scientific images in two, three, or more dimensions. |
17
|
957
|
556
|
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SIMPL π¨βπ»π 3C++ library for managing, archiving and analyzing multimodal data in many dimensions |
3
3
20
|
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![]() |
SIMPLC++ library for managing, archiving and analyzing multimodal data in many dimensions |
3
|
3
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20
|
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DREAM3D π¨βπ»π 3Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework. |
3
94
58
|
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![]() |
DREAM3DData Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework. |
3
|
94
|
58
|
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girder π¨βπ»π 1A data management platform for the web, developed by Kitware |
1
378
154
|
||||
![]() |
girderA data management platform for the web, developed by Kitware |
1
|
378
|
154
|
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SMTK π¨βπ»π 3Simulation Modeling Tool Kit |
3
34
26
|
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![]() |
SMTKSimulation Modeling Tool Kit |
3
|
34
|
26
|
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fox π¨βπ»π 1A Fortran XML library |
1
50
53
|
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![]() |
foxA Fortran XML library |
1
|
50
|
53
|
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eigen π¨βπ»π 1Git conversion of the Eigen respository, largely for superbuild projects |
1
6
8
|
||||
![]() |
eigenGit conversion of the Eigen respository, largely for superbuild projects |
1
|
6
|
8
|
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velox π¨βπ»π 3A composable and fully extensible C++ execution engine library for data management systems. |
3
3510
1151
|
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![]() |
veloxA composable and fully extensible C++ execution engine library for data management systems. |
3
|
3510
|
1151
|
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cudf π¨βπ»π 1cuDF - GPU DataFrame Library |
1
8173
879
|
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![]() |
cudfcuDF - GPU DataFrame Library |
1
|
8173
|
879
|
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blog π¨βπ»π 123Source for my Hugo based blog |
123
1
0
|
||||
![]() |
blogSource for my Hugo based blog |
123
|
1
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0
|
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tomvizdocs π¨βπ»π 25Tomviz documentation hosted on readthedocs.io |
25
0
4
|
||||
![]() |
tomvizdocsTomviz documentation hosted on readthedocs.io |
25
|
0
|
4
|
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cryos π¨βπ»π 10More details about me and what I am up to |
10
0
0
|
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![]() |
cryosMore details about me and what I am up to |
10
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0
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0
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pybind11 π¨βπ»π 1Seamless operability between C++11 and Python |
1
15960
2123
|
||||
![]() |
pybind11Seamless operability between C++11 and Python |
1
|
15960
|
2123
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lfs π¨βπ»π 5Testing git-lfs |
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lfsTesting git-lfs |
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0
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avogadro-squared π¨βπ»π 23Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself |
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6
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avogadro-squaredAvogadro superbuild project, builds Avogadro dependencies and then Avogadro itself |
23
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8
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6
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PracticingOpenScience π¨βπ»π 3Repository for the Practicing Open Science book. |
3
5
1
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PracticingOpenScienceRepository for the Practicing Open Science book. |
3
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5
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1
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5
5
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5
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5
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4
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avogadro-super π¨βπ»π 13First attempt at a Git super project - contains Avogadro and OpenBabel |
13
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avogadro-superFirst attempt at a Git super project - contains Avogadro and OpenBabel |
13
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1
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0
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tomviz π¨βπ»π 3Tomviz conda environment |
3
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1
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tomvizTomviz conda environment |
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0
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1
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arrow π¨βπ»π 2Apache Arrow is a multi-language toolbox for accelerated data interchange and in-memory processing |
2
13402
3285
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arrowApache Arrow is a multi-language toolbox for accelerated data interchange and in-memory processing |
2
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13402
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3285
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What is CMake equivalent of 'configure --prefix=DIR && make all install '? | |||||
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Compile other external libraries (without CMakeLists.txt) with CMake | |||||
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How to build several configurations at once with CMake? | |||||
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Working with Multiple Projects in CMake | |||||
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Cmake on Windows doesn't add shared library paths (works on linux) | |||||
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Link my shared library to another (CMAKE) | |||||
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How to make the code flow without closing the VTK render window? | |||||
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How to disable CPACK_PACKAGE_VERSION_PATCH in CMakeLists.txt? | |||||
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How to build VTK for iPhone? | |||||
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Making a cross platform library with CMake? | |||||
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How to switch from VS9 to VS10 for NMake with CMake | |||||
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Ctest/CDash workflow : deploying nightly builds | |||||
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vtkSmartPointer with Android | |||||
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Development environment to use/learn VTK with C++ | |||||
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${QT_LIBRARIES} in cmake | |||||
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add_definitions vs. configure_file | |||||
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Can i use VTK+Qt for creating my Android applications? | |||||
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CMake basic usage | |||||
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Output Include Paths and CMake | |||||
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Handling multiple FIND_PACKAGE calls in CMake | |||||
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no override found for 'vtkPolyDataMapper' | |||||
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CMake and CTest: How to make target "Nightly" actually build the tests | |||||
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In VTK, is it possible to render a plot to an RGB buffer? | |||||
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What does VTK 5.6.1 implement OpenGL Version? | |||||
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CMake: how to determine all the .DLL/.SO files that are need for an executable? | |||||
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Flipping the Y axis in vtk | |||||
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QtCreator and "Run CMake" | |||||
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C++ Library for 3D Monitor Display | |||||
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cmake failed to detect gcc4.7 | |||||
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How to Debug Following Program in Xcode |