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no-atoms-in-constructor
92fbd6d7
·
surprisingly few changes to deprecate Calculator(atoms=atoms)
·
Jul 08, 2021
codes
9cea53f1
·
initialize code package
·
Jul 10, 2021
subprocess-calculator
eeb6e768
·
partially document subprocess calculator
·
Jul 27, 2021
cherrypick-datadriven
8cba43fd
·
Merge branch 'master' into cherrypick-datadriven
·
Jul 29, 2021
masked-constraint
03b922d9
·
extract IndexedConstraint superclass from FixAtoms
·
Aug 03, 2021
tmp-config-branch
06490056
·
WIP
·
Aug 04, 2021
configfile
6f584b9f
·
work on unified configfile
·
Aug 25, 2021
espresso-gs-prototype
9fc15faa
·
prototype for GroundState object with Espresso
·
Oct 04, 2021
espresso-io-split-kpoints
9623d84b
·
clean up kpt io routine
·
Nov 23, 2021
socket-port0-test
c2d06ece
·
claim more ports
·
Dec 08, 2021
ase-config-file
c725fb57
·
merge changes from master related to generic fileio.
·
Dec 27, 2021
ase-paropen-fix-modes
8a49e856
·
handle most open() modes correctly
·
Jan 10, 2022
no-write-parameters
f858e41e
·
mention in release notes that we no longer save parameters in trajectories
·
Jan 10, 2022
db-no-calculator-params
e0697ad8
·
remove the unsafe attach_calculator keyword from row.toatoms()
·
Jan 11, 2022
orca-factory-dev
54c5d8a2
·
flakes
·
Mar 20, 2022
genericfileio-nwchem
0dc88e5b
·
Merge branch 'multiprocess_fix' into 'master'
·
May 18, 2022
use-configfile
7e8e000d
·
Merge branch 'master' into use-configfile
·
May 26, 2022
all-calculators-configurable
d07012de
·
improve error message for unconfigured calculators
·
May 27, 2022
configfile-revised
a4a1dd5d
·
add option to print configuration
·
May 27, 2022
genericfileio-fix-socketio
19633a2f
·
enable test in lite job
·
May 28, 2022
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