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- ORCA_orbital_setup: AVAS option
Python Package using Conda #887: Commit 2b2be0b pushed by RagnarB83
3m 29s NEW
NEW
- cp2k: fix for xtb method
Python Package using Conda #885: Commit 7ac09ff pushed by RagnarB83
3m 21s NEW
NEW
test fix
Python Package using Conda #884: Commit 011cfb5 pushed by RagnarB83
3m 24s NEW
NEW
mtd: reference_xyzfile option for RMSD
Python Package using Conda #883: Commit 8bfc917 pushed by RagnarB83
3m 22s NEW
NEW
mtd fix
Python Package using Conda #880: Commit 99fce9e pushed by RagnarB83
3m 24s NEW
NEW
- Fe(CO5) in fragments library
Python Package using Conda #878: Commit a8c035a pushed by RagnarB83
3m 25s NEW
NEW
density_sensitivity_metric update
Python Package using Conda #877: Commit 224e601 pushed by RagnarB83
3m 21s NEW
NEW
changes to MTD: both CV forces can be custom
Python Package using Conda #875: Commit e1a1e67 pushed by RagnarB83
3m 22s NEW
NEW
tweak
Python Package using Conda #874: Commit 59c4d98 pushed by RagnarB83
3m 14s NEW
NEW
fix
Python Package using Conda #873: Commit d2f51bb pushed by RagnarB83
3m 25s NEW
NEW
tweak
Python Package using Conda #871: Commit 35b40a8 pushed by RagnarB83
3m 31s NEW
NEW
- tweak to insert_solute_into_solvent
Python Package using Conda #870: Commit 935d9c1 pushed by RagnarB83
3m 28s NEW
NEW
molcrys: numcores fix
Python Package using Conda #869: Commit d7e359d pushed by RagnarB83
3m 26s NEW
NEW
- molcrys: bugfix in choose_shortrangemodel
Python Package using Conda #868: Commit b9795dc pushed by RagnarB83
3m 27s NEW
NEW
debugging
Python Package using Conda #865: Commit ce7bacf pushed by RagnarB83
3m 30s NEW
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fix
Python Package using Conda #864: Commit 753b5f3 pushed by RagnarB83
3m 27s NEW
NEW
fix
Python Package using Conda #863: Commit 3e8fb74 pushed by RagnarB83
3m 17s NEW
NEW
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