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calc_xyzfiles: handle atoms Python Package using Conda #1339: Commit 8f42117 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1338: Pull request #465 synchronize by RagnarB83
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optimizer: case atom, return result object not energy Python Package using Conda #1337: Commit 63c1101 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1336: Pull request #465 synchronize by RagnarB83
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fix due to linter Python Package using Conda #1335: Commit 670e2ee pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1334: Pull request #465 synchronize by RagnarB83
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- ORCA-interface: tddftintens_grab updated for ORCA 6 Python Package using Conda #1333: Commit 8530156 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1332: Pull request #465 synchronize by RagnarB83
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create_ML_training_data bugfix: parallel mode: all_fragments renamed … Python Package using Conda #1331: Commit b233061 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1330: Pull request #465 synchronize by RagnarB83
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create_ML_training_data: bugfix for parallel Python Package using Conda #1329: Commit 11c38f2 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1328: Pull request #465 synchronize by RagnarB83
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pyscftheory: for gpu we don't need pyscf.prop Python Package using Conda #1327: Commit c04b937 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1326: Pull request #465 synchronize by RagnarB83
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fix Python Package using Conda #1325: Commit bc99d1a pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1324: Pull request #465 synchronize by RagnarB83
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fix Python Package using Conda #1323: Commit 3ec71dd pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1322: Pull request #465 synchronize by RagnarB83
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fix Python Package using Conda #1321: Commit acab1d6 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1320: Pull request #465 synchronize by RagnarB83
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pyscf: hessian handling bugfix, ir prop for gpu4pyscf, not tested Python Package using Conda #1319: Commit e9f8e62 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1318: Pull request #465 synchronize by RagnarB83
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cleanup Python Package using Conda #1317: Commit 8d4dec6 pushed by RagnarB83
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DL-FIND, Turbomole, UMA interfaces Python Package using Conda #1316: Pull request #465 synchronize by RagnarB83
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proper Python Package using Conda #1315: Commit dabefce pushed by RagnarB83
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