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more printing fixes for MD Python Package using Conda #937: Commit cc46f44 pushed by RagnarB83
April 7, 2025 11:04 3m 21s NEW
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April 7, 2025 11:04 3m 21s
REduced printing for MD jobs Python Package using Conda #936: Commit beba495 pushed by RagnarB83
April 7, 2025 10:00 4m 16s NEW
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April 7, 2025 10:00 4m 16s
final fix Python Package using Conda #935: Commit bf69705 pushed by RagnarB83
April 3, 2025 17:06 3m 30s NEW
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April 3, 2025 17:06 3m 30s
fix for fix for fix Python Package using Conda #934: Commit f0d5827 pushed by RagnarB83
April 3, 2025 17:05 3m 29s NEW
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April 3, 2025 17:05 3m 29s
fix Python Package using Conda #933: Commit 52b8595 pushed by RagnarB83
April 3, 2025 16:55 3m 26s NEW
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April 3, 2025 16:55 3m 26s
xtb interface: now deleting old temp files such as pcharge after each… Python Package using Conda #932: Commit 4cb6d83 pushed by RagnarB83
April 3, 2025 12:37 3m 31s NEW
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April 3, 2025 12:37 3m 31s
fixes for nonbonded cutoff setting Python Package using Conda #931: Commit 0d1558c pushed by RagnarB83
April 2, 2025 20:43 3m 23s NEW
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April 2, 2025 20:43 3m 23s
openmmtheory: periodic_nonbonded_cutoff is now changed automatically … Python Package using Conda #930: Commit 4d39bbd pushed by RagnarB83
April 2, 2025 17:59 5m 54s NEW
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April 2, 2025 17:59 5m 54s
pyscf: gradient timing Python Package using Conda #929: Commit 6c679c6 pushed by RagnarB83
April 2, 2025 14:00 3m 23s NEW
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April 2, 2025 14:00 3m 23s
plumed plotting changes Python Package using Conda #928: Commit 5e51470 pushed by RagnarB83
April 2, 2025 10:59 3m 29s NEW
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April 2, 2025 10:59 3m 29s
fix Python Package using Conda #927: Commit 79eb60e pushed by RagnarB83
April 1, 2025 06:47 3m 18s NEW
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April 1, 2025 06:47 3m 18s
fixes due to linting fails Python Package using Conda #926: Commit cdab541 pushed by RagnarB83
April 1, 2025 06:43 1m 29s NEW
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April 1, 2025 06:43 1m 29s
- Basic support for non-H linkatoms in QM/MM and ONIOM, will only wor… Python Package using Conda #925: Commit 7d8460d pushed by RagnarB83
April 1, 2025 06:38 1m 34s NEW
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April 1, 2025 06:38 1m 34s
oniom: excludeboundaryatomlist option Python Package using Conda #924: Commit 91e10d6 pushed by RagnarB83
March 31, 2025 13:25 3m 33s NEW
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March 31, 2025 13:25 3m 33s
- renamed interface_DFTD4 to be interface_Grimme_corrections since t… Python Package using Conda #923: Commit 4a98244 pushed by RagnarB83
March 30, 2025 20:03 3m 32s NEW
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March 30, 2025 20:03 3m 32s
- add_custom_centroidbond_force for steered MD Python Package using Conda #922: Commit e542f1c pushed by RagnarB83
March 25, 2025 15:00 3m 28s NEW
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March 25, 2025 15:00 3m 28s
crest interface: using alpb instead of gbsa Python Package using Conda #921: Commit 1a6fa0f pushed by RagnarB83
March 19, 2025 14:01 3m 33s NEW
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March 19, 2025 14:01 3m 33s
- Updates to ASH_write_integralfile, MRCC_write_basic_inputfile Python Package using Conda #920: Commit 80fa0b8 pushed by RagnarB83
March 18, 2025 09:46 3m 15s NEW
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March 18, 2025 09:46 3m 15s
respect interface: changes Python Package using Conda #919: Commit 89147a2 pushed by RagnarB83
March 6, 2025 07:33 3m 25s NEW
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March 6, 2025 07:33 3m 25s
add_CV_restraint: now allows CN CV Python Package using Conda #918: Commit 79f52ed pushed by RagnarB83
March 5, 2025 14:56 3m 29s NEW
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March 5, 2025 14:56 3m 29s
NEB update: removed tol_max_f and tol_rms_f options Python Package using Conda #917: Commit f14fe40 pushed by RagnarB83
March 4, 2025 09:49 3m 18s NEW
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March 4, 2025 09:49 3m 18s
respect: fix Python Package using Conda #916: Commit 01fc9dd pushed by RagnarB83
March 3, 2025 08:52 3m 27s NEW
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March 3, 2025 08:52 3m 27s
fix Python Package using Conda #915: Commit 3e4bc10 pushed by RagnarB83
March 3, 2025 08:44 3m 20s NEW
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March 3, 2025 08:44 3m 20s
fix Python Package using Conda #914: Commit 7c753ec pushed by RagnarB83
March 3, 2025 08:43 3m 32s NEW
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March 3, 2025 08:43 3m 32s
respect: basis set element support Python Package using Conda #913: Commit 0b8753e pushed by RagnarB83
March 3, 2025 08:39 3m 22s NEW
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March 3, 2025 08:39 3m 22s