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Update dependencies and fix XPath selection on document schema
#47
brunato
closed
6 months ago
2
Validation error with Hubbard U with Wannier functions as projectors
#46
LamaKing
opened
8 months ago
2
update version numbers to 1.5.1
#45
pietrodelugas
closed
9 months ago
0
update qeschema for v1.5.1
#44
pietrodelugas
closed
9 months ago
0
fix double reading of k points list by get_k_points of PwDocument (issue #40)
#43
pietrodelugas
closed
9 months ago
0
restrict xmlschema versions to <=2.3.x
#42
pietrodelugas
closed
9 months ago
0
better path string for get_k_points
#41
pietrodelugas
closed
9 months ago
0
Bug when reading kpoints from a xml file from bands calculation
#40
fraricci
closed
9 months ago
3
[XML validation error] encountering unrecognized namespace 'fcp', 'rism', and 'exx_nstep' in QE-7.2
#39
yliu1240
closed
9 months ago
4
add name of authors
#38
Arun-purakkatt
closed
9 months ago
0
Develop 2 master
#37
pietrodelugas
closed
1 year ago
0
Update formats
#36
pietrodelugas
closed
1 year ago
1
Add HUBBARD card
#35
afonari
closed
1 year ago
2
Fix NEB converter for large (> 100 A) cells
#34
afonari
closed
2 years ago
0
XSpectra expansion
#33
GianFree
closed
2 years ago
2
Update to version 1.3
#32
brunato
closed
2 years ago
0
update_to_new_schema
#31
pietrodelugas
closed
2 years ago
0
Update to bugfix release v1.2.1
#30
brunato
closed
2 years ago
0
pw_document.read raises XMLSchemaChildrenValidationError when the fix_area tag is present in cell_control
#29
AcylSilane
closed
1 year ago
2
Update to release v1.2.0
#28
brunato
closed
2 years ago
0
Propagate dftd3_version, dftd3_threebody from XML to .in
#27
afonari
closed
3 years ago
0
Propagate NEB minimum_image
#26
afonari
closed
3 years ago
0
Add paro diagonalization to qes.xsd
#25
afonari
closed
3 years ago
0
Fix nat_todo in the PH schema
#24
afonari
closed
3 years ago
0
Expose cell_dofree 2Dxy needed by ESM
#23
afonari
closed
3 years ago
0
Add BEEF and SCAN and R2SCAN functionals to the schema
#22
afonari
closed
3 years ago
0
fix_xy required by ESM is not exposed in schema
#21
afonari
closed
3 years ago
0
BEEF is not exposed in schema
#20
afonari
closed
3 years ago
0
Use Github Actions for CI
#19
afonari
closed
3 years ago
0
Allow <crystal_positions> to be used
#18
afonari
closed
3 years ago
3
Comply with flake import rule F403
#17
afonari
closed
3 years ago
0
Expose spline_ps
#16
afonari
closed
3 years ago
4
Add &FCP block required by QE 6.8
#15
afonari
closed
3 years ago
4
Make h5py optional dependency
#14
afonari
closed
3 years ago
2
Replace lfcpopt & lfcpdyn with lfcp for 6.8
#13
afonari
closed
3 years ago
1
fixing lda+U case
#12
pietrodelugas
closed
3 years ago
0
Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs
#11
pietrodelugas
opened
3 years ago
0
Allow ibrav, A, B, C, cosAB, cosAC, cosBC to be set in schema
#10
afonari
opened
3 years ago
0
Expose spline_ps keyword
#9
afonari
closed
3 years ago
1
Don't use sequence in the <species tag
#8
afonari
closed
3 years ago
4
lda_plus_u = .t. is missing from input
#7
afonari
closed
3 years ago
5
Expose ibrav and A, B, C, cosAB, cosAC, cosBC in PW schema
#6
afonari
opened
3 years ago
2
Fix schema fetching
#5
brunato
closed
3 years ago
3
WIP:add self detection of schema format
#4
aiace9
closed
3 years ago
2
adding exception management
#3
pietrodelugas
closed
4 years ago
1
setting up test for external forces card
#2
pietrodelugas
closed
4 years ago
0
fixing wrong label extraction in options.py
#1
pietrodelugas
closed
4 years ago
0