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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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5b6ecfa564
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Improve thread-safety
continuous-integration/drone/push Build was killed
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2023-04-17 17:03:16 +02:00 |
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eginer
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450a80e307
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fixed stupid problem in pt_charges
continuous-integration/drone/push Build is failing
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2023-04-03 14:32:25 +02:00 |
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eginer
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ef3a52f54d
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added write_pt_charges.py
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2023-02-23 16:38:40 +01:00 |
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eginer
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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c614cb3922
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Fixed conversion
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2020-05-15 15:12:39 +02:00 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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Emmanuel Giner LCT
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2e32cd2267
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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96c17686b4
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fixed bugs with dummy atom and becke grid
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2019-05-28 18:49:21 +02:00 |
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Emmanuel Giner
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02968f569e
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fixed bug for dummy atoms X
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2019-03-27 12:56:32 +01:00 |
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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