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../
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sampledata
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40f95c3c30e4ea36ea513adf13824efb842d1f4f
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5 weeks
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David C. Lonie <loniedavid@…>:
Added aspirin.cml to testdata.
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CMakeLists.txt
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2.1 kB |
34a9feba9f54ad72ca388739cc82171b73c2ee2f
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5 weeks
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David C. Lonie <loniedavid@…>:
Added a molecularxtalsupercellgenerator. This will probably be renamed …
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holefindertest.cpp
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4.1 kB |
14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9
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5 weeks
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David C. Lonie <loniedavid@…>:
Added a HoleFinder? class that locates empty space in a unit cell.
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loadlevelertest.cpp
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2.8 kB |
075d91cb1bcd2bae28691941b319fe539a43452f
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3 months
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David C. Lonie <loniedavid@…>:
Added a queue interface for LoadLeveler?.
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molecularxtalmutatortest.cpp
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6.7 kB |
7c404059fddb2c20a2602ebb4a8bb20ed8982ea5
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5 weeks
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David C. Lonie <loniedavid@…>:
Last minute changes before merging.
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molecularxtaloptimizertest.cpp
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5.6 kB |
051aa57c86df0f479b52f2d82302feaf1f864628
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8 days
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David C. Lonie <david.lonie@…>:
Windows fixes.
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molecularxtalsupercellgeneratortest.cpp
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4.3 kB |
051aa57c86df0f479b52f2d82302feaf1f864628
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8 days
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David C. Lonie <david.lonie@…>:
Windows fixes.
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molecularxtaltest.cpp
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4.7 kB |
7c404059fddb2c20a2602ebb4a8bb20ed8982ea5
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5 weeks
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David C. Lonie <loniedavid@…>:
Last minute changes before merging.
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mxtaloptgenetictest.cpp
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22.4 kB |
663f7278b81f8fa3d7c01ce90670339cc97fdd3c
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5 weeks
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David C. Lonie <loniedavid@…>:
Added mxtal-oriented genetic operators.
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optbasetest.cpp
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9.6 kB |
829e21fa38661ff14a3252a82b37bfe721a4782f
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15 months
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David C. Lonie <loniedavid@…>:
Added a QueueInterface? class to handle integration with PBS, SGE, local …
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randdoubletest.cpp
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5.4 kB |
83f5d5f61d38591a789ea54f5a6aebae7aa5e7c2
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14 months
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David C. Lonie <loniedavid@…>:
Updated copyright info on files that have changed since 12/31/2010.
Note …
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spglibtest.cpp
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18.0 kB |
eeabb1d8ad197ede8aeb5a191947a253f16e8a87
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8 months
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David C. Lonie <loniedavid@…>:
Update spglib tests to reflect improved performance.
The spglib code is …
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sshconnection_clitest.cpp
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9.2 kB |
21607021b01bba8b0d4c247288be2001d8420128
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5 weeks
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David C. Lonie <loniedavid@…>:
Added a command-line ssh backend for remote communication.
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sshconnection_libsshtest.cpp
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10.7 kB |
21607021b01bba8b0d4c247288be2001d8420128
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5 weeks
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David C. Lonie <loniedavid@…>:
Added a command-line ssh backend for remote communication.
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sshmanager_clitest.cpp
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5.7 kB |
21607021b01bba8b0d4c247288be2001d8420128
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5 weeks
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David C. Lonie <loniedavid@…>:
Added a command-line ssh backend for remote communication.
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sshmanager_libsshtest.cpp
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5.7 kB |
e807715b2587cf92c89265fc6a87c79c9b0f25ec
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5 weeks
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David C. Lonie <loniedavid@…>:
Fix name of class in sshmanager cli test.
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structuretest.cpp
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3.7 kB |
8390104b05885815e92e8c642a2fe3e5f74794a5
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4 months
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David C. Lonie <loniedavid@…>:
Fix energy unit conversions.
Fix bug that treated Avogadro energy values …
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submoleculerankertest.cpp
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8.1 kB |
051aa57c86df0f479b52f2d82302feaf1f864628
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8 days
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David C. Lonie <david.lonie@…>:
Windows fixes.
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submoleculesourcetest.cpp
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12.7 kB |
7c404059fddb2c20a2602ebb4a8bb20ed8982ea5
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5 weeks
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David C. Lonie <loniedavid@…>:
Last minute changes before merging.
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submoleculetest.cpp
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8.7 kB |
765823687709e2ae5f572a5c5ad94322a045998f
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5 weeks
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David C. Lonie <loniedavid@…>:
Initial version of MolecularXtal?, SubMolecule?, and SMSource.
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xtaloptunittest.cpp
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7.1 kB |
b36416ca07793de958e51048bee33c80dcbbbfa8
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5 weeks
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David C. Lonie <loniedavid@…>:
Add keyword %gulpConnect% for explicit bonding in GULP.
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xtaltest.cpp
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25.3 kB |
7634aec661f9812de38e09c6f5e07cd21bced2cd
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9 months
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David C. Lonie <loniedavid@…>:
Fixes for windows compilation.
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