|
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@051aa57c86df0f479b52f2d82302feaf1f864628
|
[051aa57c86df0f479b52f2d82302feaf1f864628]
|
8 days |
David C. Lonie <david.lonie@…> |
Windows fixes.
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|
@ae9d497e1768389434846a97a94b83979172cd02
|
[ae9d497e1768389434846a97a94b83979172cd02]
|
4 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_logo'
|
|
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@b93e76e6a4872835e24508ad04276cdcccb9edcb
|
[b93e76e6a4872835e24508ad04276cdcccb9edcb]
|
4 weeks |
David C. Lonie <loniedavid@…> |
Add XtalOpt? logo to dialog.
|
|
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|
@0162d49376332d68a513f8ed94e5ba6d4d046850
|
[0162d49376332d68a513f8ed94e5ba6d4d046850]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Merge branch …
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|
@e807715b2587cf92c89265fc6a87c79c9b0f25ec
|
[e807715b2587cf92c89265fc6a87c79c9b0f25ec]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Fix name of class in sshmanager cli test.
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|
|
|
@7c404059fddb2c20a2602ebb4a8bb20ed8982ea5
|
[7c404059fddb2c20a2602ebb4a8bb20ed8982ea5]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Last minute changes before merging.
|
|
|
|
@34a9feba9f54ad72ca388739cc82171b73c2ee2f
|
[34a9feba9f54ad72ca388739cc82171b73c2ee2f]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a molecularxtalsupercellgenerator. This will probably be renamed …
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|
|
|
@6f0ff139feb6c311057b430a8056ab5944cb7906
|
[6f0ff139feb6c311057b430a8056ab5944cb7906]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Remove structure injection from the progress context menu for molecular …
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@40f95c3c30e4ea36ea513adf13824efb842d1f4f
|
[40f95c3c30e4ea36ea513adf13824efb842d1f4f]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added aspirin.cml to testdata.
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@bb6794a2da30e3de0c7f344535701b1d94bbc396
|
[bb6794a2da30e3de0c7f344535701b1d94bbc396]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Make maximum number of conformers configurable.
|
|
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|
@3fad04f202011207718ad7420c5a2c1fec77aed5
|
[3fad04f202011207718ad7420c5a2c1fec77aed5]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Use hydrogen-ignoring duplicate matching method for MolecularXtals?.
|
|
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|
@cccea623e5f4db0fd01fb21d682b723f48491e07
|
[cccea623e5f4db0fd01fb21d682b723f48491e07]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Implement and clean up save/resume/exit handlers for molecularxtals.
|
|
|
|
@e2a4c2b255d5f9dafbf4c6ebdee651f3482d73dd
|
[e2a4c2b255d5f9dafbf4c6ebdee651f3482d73dd]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Install MolecularXtalMutator?.
|
|
|
|
@36b0cdd655d4bbf8c1a6683945924f5b76bbdaa5
|
[36b0cdd655d4bbf8c1a6683945924f5b76bbdaa5]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added GUI elements for MXtal operators.
|
|
|
|
@e56318b02da45e245862160def69b67956b10f7a
|
[e56318b02da45e245862160def69b67956b10f7a]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a optimizer/queueinterface combo that uses OpenBabel? FFs.
|
|
|
|
@3d7d7d17217c6c47e86f818cb2a342ab52884abe
|
[3d7d7d17217c6c47e86f818cb2a342ab52884abe]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Add a post-optimization check.
|
|
|
|
@e9cc965093556519e37b6e7894679873ca55713e
|
[e9cc965093556519e37b6e7894679873ca55713e]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Split out concrete Internal QI from Local QI, make Local abstract.
|
|
|
|
@10b299318b17c6c19076d98973054c8084dde292
|
[10b299318b17c6c19076d98973054c8084dde292]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Check that non-bonded atoms aren't too close to a bond in checkXtal.
|
|
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|
@06f244abd607a7c31b6ed64e2a2c378638e727d2
|
[06f244abd607a7c31b6ed64e2a2c378638e727d2]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a preoptimization queue for MolecularXtals?.
|
|
|
|
@134b4c7b62dd304d61adc89e84272e1e68ab4929
|
[134b4c7b62dd304d61adc89e84272e1e68ab4929]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added MolecularXtalOptimizer? class for MMFF94s geometry optimizations.
|
|
|
|
@364d7157c1b4363ccb37a2c39e7e8579d62163d3
|
[364d7157c1b4363ccb37a2c39e7e8579d62163d3]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added interface to MOPAC code.
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|
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|
@b10bacf8741bd55013c8910ad5b95869b15f1ac9
|
[b10bacf8741bd55013c8910ad5b95869b15f1ac9]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Make coordsFrac and coordsFracId keywords print coherent submolecules.
|
|
|
|
@fd18bceb9da88f56455c647743d7f368e10c6be2
|
[fd18bceb9da88f56455c647743d7f368e10c6be2]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Make submolecules coherent in reemitMoleculeChanged.
|
|
|
|
@2dfbce2902e0a7fdb5e2e9552b58804b7e9e7c85
|
[2dfbce2902e0a7fdb5e2e9552b58804b7e9e7c85]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Clean up structure loading code in Optimizer.
|
|
|
|
@c2318e79c11cd959b4045a66ff137e69b37fe149
|
[c2318e79c11cd959b4045a66ff137e69b37fe149]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Remove unnecessary casts from OptBase::interpretKeyword
|
|
|
|
@c74905146224aca2561021b2a62fd76b1a953c5f
|
[c74905146224aca2561021b2a62fd76b1a953c5f]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a lookup table to map optimizer indices to molecule indices.
|
|
|
|
@5daf8ccce874f9f1bc6553c855fd5e3d41b1760a
|
[5daf8ccce874f9f1bc6553c855fd5e3d41b1760a]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a molecular xtal scheme for GULP with parameters for urea.
|
|
|
|
@b36416ca07793de958e51048bee33c80dcbbbfa8
|
[b36416ca07793de958e51048bee33c80dcbbbfa8]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Add keyword %gulpConnect% for explicit bonding in GULP.
|
|
|
|
@036c828437ec98a9c38307ff8c60226a84bd6ccc
|
[036c828437ec98a9c38307ff8c60226a84bd6ccc]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Modify XtalOpt::startSearch to be MolecularXtal? aware.
|
|
|
|
@a426e387c8cde074662fe6aa3a60c39141e5390b
|
[a426e387c8cde074662fe6aa3a60c39141e5390b]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Add XtalOpt::generateNewMXtal().
|
|
|
|
@bea169516b1c2a35f2b8a030fa4d731c09e954ec
|
[bea169516b1c2a35f2b8a030fa4d731c09e954ec]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added XtalOpt::replaceWithOffspring[M]Xtal()
|
|
|
|
@2725e2b7f3f9c7aca8436e7efe8b4075e097f4ba
|
[2725e2b7f3f9c7aca8436e7efe8b4075e097f4ba]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added XtalOpt::replaceWithRandom[M]Xtal()
|
|
|
|
@117510b4c3d17b2fcf1770516966b0467e323bda
|
[117510b4c3d17b2fcf1770516966b0467e323bda]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added XtalOpt::generateRandomMXtal.
|
|
|
|
@1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1
|
[1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added MolecularXtalMutator? class that implements a smart mutation.
|
|
|
|
@14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9
|
[14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a HoleFinder? class that locates empty space in a unit cell.
|
|
|
|
@663f7278b81f8fa3d7c01ce90670339cc97fdd3c
|
[663f7278b81f8fa3d7c01ce90670339cc97fdd3c]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added mxtal-oriented genetic operators.
|
|
|
|
@7f91556ad08d8da4457f91c2739d0f32c5d43be0
|
[7f91556ad08d8da4457f91c2739d0f32c5d43be0]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added SubMoleculeRanker? to prepare for smart operators.
|
|
|
|
@a0425103fe03968948428175cc54e915e305ca09
|
[a0425103fe03968948428175cc54e915e305ca09]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added an overload to checkInteratomicDistances that uses an atom list
|
|
|
|
@6223b4b9a2949be703a9c22832fce4381c3a05d0
|
[6223b4b9a2949be703a9c22832fce4381c3a05d0]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added and hooked in XtalOpt::initializeSubMoleculeSources()
|
|
|
|
@4ba86e63c1d90ab16bbaf775a52ef6d6884e92b1
|
[4ba86e63c1d90ab16bbaf775a52ef6d6884e92b1]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added GUI for specifying submolecules.
|
|
|
|
@8225cd205d2e1c0710d9fd5778d3d82096dfdb7d
|
[8225cd205d2e1c0710d9fd5778d3d82096dfdb7d]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added molecular xtal composition variable.
|
|
|
|
@faeb62eba43a97dc6bda3c7c5063aa188eebbcfc
|
[faeb62eba43a97dc6bda3c7c5063aa188eebbcfc]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added GUI elements to set/persist XtalOpt::isMolecularXtalSearch().
|
|
|
|
@ce5662a47dc849727ca88c6f34581aa2fb428539
|
[ce5662a47dc849727ca88c6f34581aa2fb428539]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added XtalOpt::isMolecularXtalSearch()
|
|
|
|
@765823687709e2ae5f572a5c5ad94322a045998f
|
[765823687709e2ae5f572a5c5ad94322a045998f]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Initial version of MolecularXtal?, SubMolecule?, and SMSource.
|
|
|
|
@ea027bb3bd385744be22213fdb6f5b07ed6c75dc
|
[ea027bb3bd385744be22213fdb6f5b07ed6c75dc]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Make progress bar easier to share by informing requests if it in already …
|
|
|
|
@6c5fff4a3b44e32834e15943b2380b93e8c0e5e9
|
[6c5fff4a3b44e32834e15943b2380b93e8c0e5e9]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Make Structure::copyStructure virtual.
|
|
|
|
@6cfc97009f355542f96affffe506e3eb96a8295d
|
[6cfc97009f355542f96affffe506e3eb96a8295d]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Add hasBestOffspring ivar to Structure.
|
|
|
|
@9e95dd8ff05095921ecd2cd8790c9759bbb16155
|
[9e95dd8ff05095921ecd2cd8790c9759bbb16155]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added missing case values.
|
|
|
|
@2753161408278a68e2c8814f86602abb2609aca5
|
[2753161408278a68e2c8814f86602abb2609aca5]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Fail if attempting to load an empty structure.
|
|
|
|
@fd55e0ad1949035eaa9bd7f18ac76422b95a0ab6
|
[fd55e0ad1949035eaa9bd7f18ac76422b95a0ab6]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Add functions to shorten vectors using translational symmetry.
|
|
|
|
@ccaddc851b23801560b424d58fb69c5adbdb63f6
|
[ccaddc851b23801560b424d58fb69c5adbdb63f6]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_cli_ssh'
Conflicts:
src/globalsearch/sshconnection.cpp
|
|
|
|
@21607021b01bba8b0d4c247288be2001d8420128
|
[21607021b01bba8b0d4c247288be2001d8420128]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added a command-line ssh backend for remote communication.
|
|
|
|
@02ae4b1764e774e30d15e93c45407fc63e0867fd
|
[02ae4b1764e774e30d15e93c45407fc63e0867fd]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Split out libssh backend, leaving abstract SSHManager and …
|
|
|
|
@d03fe193904c6683cb710d185fbeb0798a0bce47
|
[d03fe193904c6683cb710d185fbeb0798a0bce47]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_use_sys_libssh' into stable
|
|
|
|
@03e1713dcb4523fd4e03e6f33d1ded2ca659f854
|
[03e1713dcb4523fd4e03e6f33d1ded2ca659f854]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'example_extension'
|
|
|
|
@a400ed8a0b0f680771b1d607ff822f898e173940
|
[a400ed8a0b0f680771b1d607ff822f898e173940]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Added an example extension.
|
|
|
|
@4a29afb7cf560582869e7386ffa18701dc7ed444
|
[4a29afb7cf560582869e7386ffa18701dc7ed444]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Clean up local queue interface.
|
|
|
|
@986190bae34d8072425d2e7527784389535fb576
|
[986190bae34d8072425d2e7527784389535fb576]
|
5 weeks |
David C. Lonie <loniedavid@…> |
Starting signals should be direct connections.
|
|
|
|
@09c709c242223c7154743e3a1588fcde9377cb75
|
[09c709c242223c7154743e3a1588fcde9377cb75]
|
6 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'rd_replaceWithRandomFix'
|
|
|
|
@c45f12d3e11798deb688d4ade5e4d147107f85b7
|
[c45f12d3e11798deb688d4ade5e4d147107f85b7]
|
6 weeks |
David C. Lonie <loniedavid@…> |
Fix bug in RandomDock? random scene replacement.
|
|
|
|
@66010c4186fa5e8a683056aaf273cb4d6325de9c
|
[66010c4186fa5e8a683056aaf273cb4d6325de9c]
|
6 weeks |
David C. Lonie <loniedavid@…> |
Merge branch 'gcc_4_7_fixes'
|
|
|
|
@2e4b00cb795cc6cd5129163bb94b4207b9226ba9
|
[2e4b00cb795cc6cd5129163bb94b4207b9226ba9]
|
6 weeks |
David C. Lonie <loniedavid@…> |
Add unistd.h (gcc 4.7 moved headers around a bit)
|
|
|
|
@5a9bb82c30cb2d37f28bcd39eb822b9ecdc2039d
|
[5a9bb82c30cb2d37f28bcd39eb822b9ecdc2039d]
|
3 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_LoadLevelerQI'
|
|
|
|
@7a4b0f02ac2927306049cd91e6ddcc9eace551ae
|
[7a4b0f02ac2927306049cd91e6ddcc9eace551ae]
|
3 months |
David C. Lonie <loniedavid@…> |
Fix LoadLeveler? job submission.
|
|
|
|
@075d91cb1bcd2bae28691941b319fe539a43452f
|
[075d91cb1bcd2bae28691941b319fe539a43452f]
|
3 months |
David C. Lonie <loniedavid@…> |
Added a queue interface for LoadLeveler?.
|
|
|
|
@3b1426dce275c146696e284ef7e2a97e29f16847
|
[3b1426dce275c146696e284ef7e2a97e29f16847]
|
3 months |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_use_sys_libssh'
|
|
|
|
@f47c5505c30559e53309acf51db69912dec55033
|
[f47c5505c30559e53309acf51db69912dec55033]
|
3 months |
David C. Lonie <loniedavid@…> |
Add a timeout to execute ssh commands.
This seems to be necessary for …
|
|
|
|
@cdbef0057e4f15619cdc19e6e3fe32b490bdf055
|
[cdbef0057e4f15619cdc19e6e3fe32b490bdf055]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_use_sys_libssh'
|
|
|
|
@0d27765b65ba66dea0413789ed7b3c83d0486c9b
|
[0d27765b65ba66dea0413789ed7b3c83d0486c9b]
|
4 months |
David C. Lonie <loniedavid@…> |
Remove the built-in libssh implementation and link to the system's libssh …
|
|
|
|
@eff85871a6ccfded3ba915092c2ca91d9ed079e6
|
[eff85871a6ccfded3ba915092c2ca91d9ed079e6]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_sync_XtalComp'
|
|
|
|
@2a820b3329bd194162ba6a0b08a4f5b8a47cd625
|
[2a820b3329bd194162ba6a0b08a4f5b8a47cd625]
|
4 months |
David C. Lonie <loniedavid@…> |
Bring the XtalComp? files uptodate.
Andreas Hermann pointed out a failure …
|
|
|
|
@c94d8e32c6c9d4bfa803e6e46a742e06406cffc2
|
[c94d8e32c6c9d4bfa803e6e46a742e06406cffc2]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'BUG_energy_conversions' into stable
|
|
|
|
@895efff64f0c724aa4b06622c6f55c46e1a0ece9
|
[895efff64f0c724aa4b06622c6f55c46e1a0ece9]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_clean_remote_directories' into stable
|
|
|
|
@3854c7f56b7785d714b0d928915c193bd51bf453
|
[3854c7f56b7785d714b0d928915c193bd51bf453]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'fix_empty_sftp_paths'
|
|
|
|
@2c6c6bd77f89c55790aef7ca426a5489746db757
|
[2c6c6bd77f89c55790aef7ca426a5489746db757]
|
4 months |
David C. Lonie <loniedavid@…> |
Check that paths aren't empty before carrying out sftp operations.
|
|
|
|
@d44c7853485958e22ce003fd83069ff0c2d95745
|
[d44c7853485958e22ce003fd83069ff0c2d95745]
|
4 months |
David C. Lonie <loniedavid@…> |
Merge branch 'BUG_energy_conversions'
|
|
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@8390104b05885815e92e8c642a2fe3e5f74794a5
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[8390104b05885815e92e8c642a2fe3e5f74794a5]
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4 months |
David C. Lonie <loniedavid@…> |
Fix energy unit conversions.
Fix bug that treated Avogadro energy values …
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@030253e03d106fa121ec1190f194a443cd509d72
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[030253e03d106fa121ec1190f194a443cd509d72]
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5 months |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_qt_4.8-fixes'
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@924c0f0bbae25e9f127348ea6c9427cd23e8ab1a
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[924c0f0bbae25e9f127348ea6c9427cd23e8ab1a]
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5 months |
David C. Lonie <loniedavid@…> |
Make QtConcurrent::blockingMapReduced reduction function return …
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@f4d1289133da6e223bab30c8556ad8df0eebab49
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[f4d1289133da6e223bab30c8556ad8df0eebab49]
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6 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_gulp_shell'
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@9f0779a1c73c2087a310b8a596c40eedcdcb8fec
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[9f0779a1c73c2087a310b8a596c40eedcdcb8fec]
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6 months |
David C. Lonie <loniedavid@…> |
Add gulpFracShell keyword for GULP shell calculations.
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@7bd5e605510f6e8b977f0ba60d24cabd6487a8a8
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[7bd5e605510f6e8b977f0ba60d24cabd6487a8a8]
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6 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_qstat_dash_u' into stable
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@f749499aae00f483159316715f8e1a10501ca2b6
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[f749499aae00f483159316715f8e1a10501ca2b6]
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6 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_throttle_submissions' into stable
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@2a3751feaf98402ccc1696e4f8c61b291ea27a37
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[2a3751feaf98402ccc1696e4f8c61b291ea27a37]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_reflect_unused_IAD_limits' into stable
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@034db702173ea87a8c58d5537ed0fa4f07a7483f
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[034db702173ea87a8c58d5537ed0fa4f07a7483f]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_qstat_dash_u'
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@672b7898f8c034c7ec13eea6f77e661cfed2f168
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[672b7898f8c034c7ec13eea6f77e661cfed2f168]
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7 months |
David C. Lonie <loniedavid@…> |
Modify the pbs qstat fetch to use the -u <username> option.
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@1a1332b724ad4a1fe6dc74d4e042573633494858
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[1a1332b724ad4a1fe6dc74d4e042573633494858]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_throttle_submissions'
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@e9378a21ab8fd395476b4f4c96432c4a2b9782e4
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[e9378a21ab8fd395476b4f4c96432c4a2b9782e4]
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7 months |
David C. Lonie <loniedavid@…> |
Throttle the submission of remote jobs.
We are having problems with the …
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@9b8b87d2d856940ba6931a6451c25c07a5633733
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[9b8b87d2d856940ba6931a6451c25c07a5633733]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_remove_XtalComp_assert' into stable
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@6ba48307e6631d8b41a60462e1be1320e71e10c4
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[6ba48307e6631d8b41a60462e1be1320e71e10c4]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_mac_fixes' into stable
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@d0adb5fb01c61aceadd1c2b327bf7cb471bb9085
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[d0adb5fb01c61aceadd1c2b327bf7cb471bb9085]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'ENH_clean_remote_directories'
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@392932561e7879f6e941c7a82e56493440d83a4d
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[392932561e7879f6e941c7a82e56493440d83a4d]
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7 months |
David C. Lonie <loniedavid@…> |
Add an option to clean up remote files for remote QIs.
The option is …
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@a1503b2574754aea3230902642851e2399160ad1
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[a1503b2574754aea3230902642851e2399160ad1]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch …
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@6e811664458c5375a17f53f2ca4f7e9ee989e929
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[6e811664458c5375a17f53f2ca4f7e9ee989e929]
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7 months |
David C. Lonie <loniedavid@…> |
Display "n/a" for minRadius if no minimum radius is set.
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@bdef603216e13e7acb29bef8f889086cf8529e93
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[bdef603216e13e7acb29bef8f889086cf8529e93]
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7 months |
David C. Lonie <loniedavid@…> |
Update usage of XtalOpt::comp to work with other topic branches.
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@430e5f8c8bc2f0afcb44574eaeb8625ae6a14de1
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[430e5f8c8bc2f0afcb44574eaeb8625ae6a14de1]
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7 months |
David C. Lonie <loniedavid@…> |
Make the hard limit on the minimum radius customizable.
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@36fac4c0b93bd323133ff451bf2413f119729f3a
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[36fac4c0b93bd323133ff451bf2413f119729f3a]
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7 months |
David C. Lonie <loniedavid@…> |
Add a hard lower limit of 0.25A to the minimum radii.
Atomic separations …
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@784877c6f8ec2145add80719969c8ed7afe974f7
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[784877c6f8ec2145add80719969c8ed7afe974f7]
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7 months |
David C. Lonie <loniedavid@…> |
Add atoms by decreasing minRadius when generating random Xtals.
This …
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@9a1e934fc8f68a7a03197166b7a699c74405c3cd
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[9a1e934fc8f68a7a03197166b7a699c74405c3cd]
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7 months |
David C. Lonie <loniedavid@…> |
Use scaled covalent radii to determine minimum atomic …
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@8d7a3ab149356d06742942a37aaa14dd1d800f90
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[8d7a3ab149356d06742942a37aaa14dd1d800f90]
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7 months |
David C. Lonie <loniedavid@…> |
Merge branch 'MAINT_fix_min_versions' into stable
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