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ASH bugfixes Python Package using Conda #1721: Pull request #521 opened by RagnarB83
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NEW
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- Fix for xTB interface: for big systems the energy is not properly p… Python Package using Conda #1720: Commit e61f499 pushed by RagnarB83
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openmm_MD: bugfix for when using the restart feature (simulation repo… Python Package using Conda #1719: Commit 33657e0 pushed by RagnarB83
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FractTheory: further cleanup Python Package using Conda #1718: Commit a4cbeca pushed by RagnarB83
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- blocktheory: changes Python Package using Conda #1717: Commit a8dc99e pushed by RagnarB83
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block2 interface: skip cleanup if restart Python Package using Conda #1716: Commit 60593be pushed by RagnarB83
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dmrg restart fix Python Package using Conda #1715: Commit 92febe4 pushed by RagnarB83
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- changes to FractTheory Python Package using Conda #1714: Commit 4821e2f pushed by RagnarB83
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ONIOM module: adding dipanshu changes. Dedicated subdirectory for eac… Python Package using Conda #1713: Commit 70d3b66 pushed by RagnarB83
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-bugfix: Cart_optimizer bfgs run when cell frozen (scaling_rate_cell) Python Package using Conda #1712: Commit 15e14ac pushed by RagnarB83
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Merge pull request #519 from BenediktHoerfarter/fix/qmmm-cp2k Python Package using Conda #1711: Commit 3cdea44 pushed by RagnarB83
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xTB-based QM/MM CP2K jobs Python Package using Conda #1710: Pull request #519 opened by BenediktHoerfarter
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BenediktHoerfarter:fix/qmmm-cp2k
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Merge pull request #517 from RagnarB83/NEW Python Package using Conda #1709: Commit 91d596b pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1708: Pull request #517 synchronize by RagnarB83
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grab_gradient turbomole routine now less sensitive to encoding issues Python Package using Conda #1707: Commit 072801b pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1706: Pull request #517 synchronize by RagnarB83
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gcp-interface: accounting for different behaviour of gcp-correction (… Python Package using Conda #1705: Commit 3787806 pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1704: Pull request #517 synchronize by RagnarB83
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gcp: debug printing Python Package using Conda #1703: Commit f09a0cd pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1702: Pull request #517 synchronize by RagnarB83
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fix Python Package using Conda #1701: Commit b0c09ed pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1700: Pull request #517 synchronize by RagnarB83
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cp2k: fix for skala gauxc addition Python Package using Conda #1699: Commit c04d349 pushed by RagnarB83
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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) Python Package using Conda #1698: Pull request #517 synchronize by RagnarB83
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Python Package using Conda Python Package using Conda #1697: by RagnarB83
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