 Sylvain Tricot
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e17a4525cc
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Added AED with series expansion.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit
Details
WIP
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2021-11-30 16:54:04 +01:00 |
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Sylvain Tricot
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9f6306675f
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Added AED support with Matrix Inversion and test script for AED
epsi-builds/msspec_python3/pipeline/head This commit looks good
Details
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2021-10-27 09:38:15 +02:00 |
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Sylvain Tricot
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979947a013
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Fix bug in atom_types.
The atom_types were not correctly set because the Potential
object instanciation was done after the cluster creation!
This is an issue.
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2021-02-22 20:22:58 +01:00 |
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Sylvain Tricot
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54fc166eb4
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Small changes in the SPRKKR STO.py example.
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2020-07-09 10:56:59 +02:00 |
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Sylvain Tricot
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1bd26b3108
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Add STO example in the tests folder
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2020-07-07 17:36:06 +02:00 |
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Sylvain Tricot
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8e79e90fb5
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Add multielement support for SPRKKR potential
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2020-07-07 17:27:26 +02:00 |
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Sylvain Tricot
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bec694b16e
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Minor changes in sprkkr test example.
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2020-06-15 16:39:44 +02:00 |
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Sylvain Tricot
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1f87c934b6
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Test script for sprkkr/msspec cooperation.
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2020-04-10 17:41:21 +02:00 |