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Merged
junwen94 merged 29 commits into from
Mar 28, 2026
Merged

Updates #95

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b24e6ab
new changes are cleaned
epatyukova Dec 8, 2025
b9156b7
poetry update
epatyukova Dec 8, 2025
d1fc227
matminer api correction
epatyukova Dec 8, 2025
9a34fdb
gemma and gemini parts removal
epatyukova Dec 8, 2025
2308cb4
poetry update
epatyukova Dec 8, 2025
30c3127
poetry update
epatyukova Dec 8, 2025
47821ba
solving torch_geometric problems
epatyukova Dec 8, 2025
461dfce
Remove NVIDIA packages from requirements.txt
epatyukova Dec 8, 2025
585b3e5
Refactor requirements.txt for core dependencies
epatyukova Dec 8, 2025
84bee90
Merge branch 'main' into main
epatyukova Dec 8, 2025
9f16576
changes to mc3d query interface, correction of supercell error
epatyukova Dec 9, 2025
6422162
tests update
epatyukova Dec 9, 2025
f0743e0
tests and doc strings
epatyukova Dec 10, 2025
bcd43fb
tests
epatyukova Dec 10, 2025
c5dc080
matminer structure
epatyukova Dec 10, 2025
1363a1f
changes to deterministic generator page appearance
epatyukova Dec 10, 2025
b9fbc72
Change license from MIT to Creative Commons Attribution 4.0
epatyukova Dec 10, 2025
985f83d
installation guide correction
epatyukova Dec 10, 2025
4ba34ab
installation guide correction
epatyukova Dec 10, 2025
2d7bf83
documentation changes: data-availibility, index, for-developers
epatyukova Dec 10, 2025
07910d2
documentation update
epatyukova Dec 10, 2025
9bbe330
README
epatyukova Dec 10, 2025
aa221e1
Update coverage badge link in README.md
epatyukova Dec 10, 2025
ac82a8a
atom_features_utils_test
epatyukova Dec 10, 2025
063924d
Merge branch 'main' into main
epatyukova Dec 13, 2025
d5371fd
docstring correction and, license name in toml correction
epatyukova Jan 6, 2026
3bf64a5
Merge branch 'stfc:main' into main
epatyukova Mar 12, 2026
e277f48
poetry.lock update
epatyukova Mar 27, 2026
3758948
title change
epatyukova Mar 27, 2026
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12 changes: 6 additions & 6 deletions poetry.lock
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2 changes: 1 addition & 1 deletion src/qe_input/pages/Intro.py
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Expand Up @@ -21,7 +21,7 @@ def next_step():
st.switch_page("pages/Deterministic_generator.py")

# Intro page
st.write("# Welcome to QE input generator! 👋")
st.write("# Goldilocks: generation of input files for Quantum ESPRESSO with optimized k-meshes")
st.markdown("This app will help you generate input files for Quantum Espresso calculations.")
st.sidebar.success("Provide specifications and select a way to generate input")

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