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Showing 4 open source projects for "directory"
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QuMuLuS++
A quantum chemical code based on wave functions and pseudopotentials.
...The current source can be obtained with Mercurial: hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code For a first installation, follow the instructions in the INSTALL file included in the source directory. The same file explains the required dependencies, build configuration, compilation process, and available installation options. The code is updated regularly. To update an existing checkout and rebuild the program, follow the update and recompilation instructions in the INSTALL file. QuMuLuS++ is distributed as open source software. ... -
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2DFLT
Program for Normalization, Averaging and Editing of In Situ Data Sets
...Resulted data can be saved as one flat file (FLT-format) which can be used for PSD/MED calculations via 2DMED software (http://sourceforge.net/projects/twodmed/?source=directory). 2DFLT specifically was written to target in situ X-ray Powder Diffraction data from synchrotron measurements. Hence it can read CHI, XYE (TOPAS), FXYE(GSAS/ GSASII) and XY- files formats. However it can read general in situ data written into individual TXT or XY – files. -
3
nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
...Feel free to amend, translate, copy, steal etc. See the README in the code repository for instructions. Installation: Simply download the file and start Octave in the download directory. -
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Windows command line utility calculating protein orthologs using best reciprocal hit from BLAST alignment output
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