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geometric bond-order, distance-matrix and coulomb matrix Python Package using Conda #1617: Commit 980096d pushed by RagnarB83
2m 51s NEW
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PES: better handling of deltaSCFkeyword Python Package using Conda #1616: Commit e192c03 pushed by RagnarB83
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pes: oodft, now moreading init state each time by default Python Package using Conda #1615: Commit 2c99cda pushed by RagnarB83
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- DL-FIND bugfix for tsopt option, icoord should have been 1, not 3. … Python Package using Conda #1614: Commit de4dfd8 pushed by RagnarB83
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PES: CCSD(T) option Python Package using Conda #1613: Commit 49634e4 pushed by RagnarB83
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Merge pull request #492 from allenjbTX/gcp-pc-gradient Python Package using Conda #1612: Commit 6faf488 pushed by RagnarB83
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master
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Fixes to gcp_gradient and WrapTheory pc_gradient Python Package using Conda #1611: Pull request #492 opened by allenjbTX
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allenjbTX:gcp-pc-gradient
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Graph Update: pip in /. #1354875111 Dependency Graph #1: by dependabot Bot
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master
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Merge pull request #481 from RagnarB83/NEW Python Package using Conda #1610: Commit d05ee70 pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1609: Pull request #481 synchronize by RagnarB83
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- photoelectron: OODFT_CC option (not ready) Python Package using Conda #1608: Commit c2ea33d pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1607: Pull request #481 synchronize by RagnarB83
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- pyscftheory: support for skala in general. use pySCFTheory(function… Python Package using Conda #1606: Commit edc034b pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1605: Pull request #481 synchronize by RagnarB83
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- UFF: updated XML file, not fully tested yet Python Package using Conda #1604: Commit 3fa8be8 pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1603: Pull request #481 synchronize by RagnarB83
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- write_pdbfile: minor fix Python Package using Conda #1602: Commit 31f26cd pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1601: Pull request #481 synchronize by RagnarB83
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PES: MRCI SOC bugfix Python Package using Conda #1600: Commit 03b3f53 pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1599: Pull request #481 synchronize by RagnarB83
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PES: run_tddft_densities, bugfix for spindens Python Package using Conda #1598: Commit daadb7c pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1597: Pull request #481 synchronize by RagnarB83
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- UFF XML file: not fully checked yet Python Package using Conda #1596: Commit 79c08f4 pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1595: Pull request #481 synchronize by RagnarB83
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PES: fix for OODFT for F2, Python Package using Conda #1594: Commit 2814ece pushed by RagnarB83
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