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docker-marimo-image.yml
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bump version for release 0.9.3 ghcr-marimo #65: Commit 4732a86 pushed by ElliottKasoar
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Add EoS CLI tutorial (#705) ghcr-marimo #64: Commit fb7aed7 pushed by alinelena
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Fix NEB fmax (#704) ghcr-marimo #63: Commit 43d0be1 pushed by alinelena
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Fix warnings in docs (#703) ghcr-marimo #62: Commit 0bcc2b9 pushed by ElliottKasoar
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Fix MACE energy in tutorial (#702) ghcr-marimo #61: Commit 8025287 pushed by ElliottKasoar
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Revert "bump version for release 0.9.3" ghcr-marimo #60: Commit 6be9c8c pushed by ElliottKasoar
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bump version for release 0.9.3 ghcr-marimo #59: Commit 1299b2d pushed by alinelena
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Update mace-torch dependency version to 0.3.15 (#701) ghcr-marimo #58: Commit ba7237a pushed by ElliottKasoar
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bump version for release 0.9.2 ghcr-marimo #57: Commit 2215fe1 pushed by ElliottKasoar
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Update pytest (#695) ghcr-marimo #56: Commit 9f9f297 pushed by alinelena
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Support Python 3.13 (#693) ghcr-marimo #55: Commit e3abad1 pushed by alinelena
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Add SevenNet to training (#662) ghcr-marimo #54: Commit d70d203 pushed by ElliottKasoar
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Add iso/aniso option for NPT_MTK (#661) ghcr-marimo #53: Commit 01d45a1 pushed by ElliottKasoar
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bump version for release 0.9.1 ghcr-marimo #52: Commit 08ada7c pushed by alinelena
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Fix RDFs for ase 3.28 (#691) ghcr-marimo #51: Commit 622b88a pushed by ElliottKasoar
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pass explicit the old method for neb to reestablish default behaviour… ghcr-marimo #50: Commit 0ee04be pushed by alinelena
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Optionally reset velocities for MD (#686) ghcr-marimo #49: Commit 1c21f04 pushed by alinelena
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Add NEB convergence and restart (#685) ghcr-marimo #48: Commit 4edb8ab pushed by ElliottKasoar
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bump version for release 0.9.0 ghcr-marimo #47: Commit 5a3df4e pushed by ElliottKasoar
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Fix uv sync extra when building documentation (#683) ghcr-marimo #46: Commit 406039f pushed by ElliottKasoar
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Allow MACE-OFF model download failure (#684) ghcr-marimo #45: Commit ddd7370 pushed by ElliottKasoar
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Revert "bump version for release 0.9.0" ghcr-marimo #44: Commit a70c9b4 pushed by ElliottKasoar
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bump version for release 0.9.0 ghcr-marimo #43: Commit 0b767d4 pushed by ElliottKasoar
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Update ASE and use MelchionnaNPT (#665) ghcr-marimo #42: Commit 970d23c pushed by ElliottKasoar
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Replace aptitude purge with apt-get purge (#679) ghcr-marimo #41: Commit 4eb72dc pushed by ElliottKasoar
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