lsmo-epfl aiida-lsmo issues

lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

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issues

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Adapt the IsothermAccurateWorkChain

#111 mbercx opened 1 year ago
2
Add `aiida-core==2.X` support

#110 mpougin opened 1 year ago
0
Add mc moves

#109 mpougin opened 1 year ago
6
🧪 Fix CI

#108 chrisjsewell closed 1 year ago
5
Update sim annealing

#107 mpougin closed 1 year ago
3
update testing to use upstream repository

#106 mpougin closed 1 year ago
7
update aiida-testing

#105 mpougin closed 1 year ago
3
Update cp2k advanced parser

#104 mpougin closed 1 year ago
3
fix ci

#103 chrisjsewell closed 1 year ago
0
flaky tests

#102 ltalirz closed 1 year ago
14
🔧 Modernise package configuration (PEP621)

#101 chrisjsewell closed 1 year ago
6
Fix docs build

#100 chrisjsewell closed 1 year ago
3
add SL diag library specification in cp2k parameters settings

#99 mpougin opened 1 year ago
7
Fix eigenvalues parser for CP2K v9

#98 mbercx closed 2 years ago
20
Single-Bead Molecules with UFF

#97 ElMouba closed 2 years ago
5
fix pre-commit

#96 ltalirz opened 2 years ago
2
Add molecules toff

#95 mpougin closed 1 year ago
3
SimAnnealing Workchain: Error caused by calcfunction defined as closure

#94 mpougin opened 3 years ago
2
BindingEnergyWorkChain for molecule with spin

#93 ltalirz opened 3 years ago
3
docs: update citation

#92 kjappelbaum closed 3 years ago
1
Adapt simannealing o2

#91 mpougin closed 3 years ago
1
multicomp_gcmc workchain gives key error

#90 MAlberts99 closed 3 years ago
4
fix test scripts

#89 mpougin closed 3 years ago
1
Cp2kMultistageDdecWorkChain doesn't extract motion_step_info of MD stage

#88 mpougin closed 3 years ago
13
Add force field for zeolites

#87 danieleongari closed 3 years ago
1
Fix cp2kbindingenergytest

#86 mpougin closed 3 years ago
5
problems running "test_Cp2kBindingEnergy_CO2_MOF74.py"

#85 mpougin closed 3 years ago
6
On the fly force field

#84 danieleongari closed 3 years ago
1
Test aiida develop

#83 ltalirz opened 3 years ago
2
update CI python version

#82 ltalirz closed 3 years ago
1
switch to docker services for postgres/rmq

#81 ltalirz closed 3 years ago
1
raspa bug in computing reduced mass with FEYNMAN_HIBBS_LENNARD_JONES

#80 ltalirz closed 3 years ago
1
WorkChain to combine Cp2k and Phonopy

#79 danieleongari closed 3 years ago
9
Fix examples

#78 ltalirz closed 3 years ago
2
catch exceptions when prediction oxidation states

#77 ltalirz closed 3 years ago
0
fix Cp2kBindingEnergyWorkChain

#76 ltalirz closed 3 years ago
0
cp2k binding energy calculations yield unphysical bsse

#75 mpougin closed 3 years ago
3
switch test protocol to initial_magnetization oxidation_state

#74 ltalirz closed 3 years ago
0
fix initial_magnetization "zero" use case

#73 ltalirz closed 3 years ago
0
get rid of the need to pass AiiDA types by using the `to_aiida_type` serializer

#72 ltalirz opened 3 years ago
0
Zeo++ cif-parser fails on several cif-formats

#71 mpougin closed 3 years ago
2
update input isotherm workchain in workflows.rst file

#70 mpougin closed 3 years ago
1
fix multiplicity formula

#69 ltalirz closed 3 years ago
3
Add IsothermAccurateWorkChain

#68 danieleongari closed 3 years ago
1
don't install tests/ as package

#67 ltalirz closed 3 years ago
1
integrate oxidation state prediction into CP2K workchains

#66 ltalirz closed 3 years ago
9
Add oxidation state prediction

#65 ltalirz closed 3 years ago
9
Implement Feynman-Hibbs potential for the FFBuilder (?)

#64 danieleongari closed 3 years ago
2
fix readthedocs build

#63 ltalirz closed 3 years ago
0
start validating workchain inputs

#62 ltalirz closed 3 years ago
3