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Merge pull request #287 from SomeshChandra17/add-read-hessian .github/workflows/build.yml #64: Commit 231ff5b pushed by alexvakimov
18m 46s devel
devel
18m 46s
Fixed the total energy non-conservation in CISD by freezing only occu… .github/workflows/build.yml #63: Commit 8ddb0c6 pushed by alexvakimov
22m 53s devel
devel
22m 53s
Generalized the CISD and TDDFT implementations to use multiple spin m… .github/workflows/build.yml #62: Commit b08bc15 pushed by alexvakimov
21m 25s devel
devel
21m 25s
Revised PySCF interface - at least for CASSCF to assemble the matrice… .github/workflows/build.yml #61: Commit 074aee1 pushed by alexvakimov
22m 31s devel
devel
22m 31s
Merged PySCF developments .github/workflows/build.yml #60: Commit 089552b pushed by alexvakimov
21m 53s devel
devel
21m 53s
Merge pull request #286 from jieyang464/pyscf-config-refactor .github/workflows/build.yml #59: Commit bee8f4a pushed by alexvakimov
21m 40s devel
devel
21m 40s
Added a fix for reference determinant reordering if the level shiftin… .github/workflows/build.yml #58: Commit bff1958 pushed by alexvakimov
21m 43s devel
devel
21m 43s
Generalize excited-state interfaces for arbitrary spin multiplets .github/workflows/build.yml #57: Commit 48c616d pushed by alexvakimov
22m 18s devel
devel
22m 18s
Refined documentation for Python and Python-exposed C++ modules of Li… .github/workflows/build.yml #56: Commit f98736e pushed by alexvakimov
20m 50s devel
devel
20m 50s
Extended the capabilities of the wigner.py module - added the option … .github/workflows/build.yml #55: Commit 3c1af5d pushed by alexvakimov
22m 4s devel
devel
22m 4s
Merge pull request #285 from SomeshChandra17/wigner-clean .github/workflows/build.yml #54: Commit f2c1ec1 pushed by alexvakimov
19m 39s devel
devel
19m 39s
Verified the C++ implementation of the NPI method, added stability bu… .github/workflows/build.yml #53: Commit 1f8bb25 pushed by alexvakimov
16m 56s devel
devel
16m 56s
Deprecated some of the unused modules, including common_types, contro… .github/workflows/build.yml #52: Commit fc2b4e2 pushed by alexvakimov
22m 21s devel
devel
22m 21s
Generalize OpenMolcas CI and spin-manifold handling .github/workflows/build.yml #51: Commit 6a6e0be pushed by alexvakimov
24m 25s devel
devel
24m 25s
Fixed a bug in reading configurations from the OpenMolcas output file… .github/workflows/build.yml #50: Commit 9874481 pushed by alexvakimov
22m 35s devel
devel
22m 35s
some renaming and character cleaning in openmolcas interface .github/workflows/build.yml #49: Commit daf4512 pushed by alexvakimov
23m 5s devel
devel
23m 5s
Moved the citools examples where there should be .github/workflows/build.yml #48: Commit 0a8b330 pushed by alexvakimov
21m 42s devel
devel
21m 42s
Merge pull request #283 from jieyang464/cisd-update-c .github/workflows/build.yml #47: Commit 34bfb1d pushed by alexvakimov
23m 55s devel
devel
23m 55s
Translated some of the decoherence methods, refined the hurface hop r… .github/workflows/build.yml #46: Commit ebb51d6 pushed by alexvakimov
24m 0s devel
devel
24m 0s
Integrated the TSH options in the engine, added example of running su… .github/workflows/build.yml #45: Commit 038fdb0 pushed by alexvakimov
23m 58s devel
devel
23m 58s
Added Aniket's TDDFT implementation for PySCF/Libra interface .github/workflows/build.yml #44: Commit 12a92cd pushed by alexvakimov
23m 25s devel
devel
23m 25s
Merge pull request #281 from animan95/devel .github/workflows/build.yml #43: Commit 109653f pushed by alexvakimov
23m 43s devel
devel
23m 43s
Fixed the bug with multithreading handling in the new ways of reading… .github/workflows/build.yml #42: Commit 2d2e42a pushed by alexvakimov
42m 25s devel
devel
42m 25s
Merged contributions from Victor Freixas: interface with hippynn and … .github/workflows/build.yml #41: Commit d3f68d3 pushed by alexvakimov
23m 6s devel
devel
23m 6s
Merge pull request #279 from vmfreixas/devel .github/workflows/build.yml #40: Commit fe11308 pushed by alexvakimov
22m 9s devel
devel
22m 9s