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64to32blas
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ystebz.F ystein.F
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2023-05-17 12:57:35 -07:00 |
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analyz
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argos
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util_getenv https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763
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2023-10-19 16:44:13 -07:00 |
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atomscf
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basis
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modified entries for BSE Version 0.11.dev17+g4fabcd53
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2024-11-21 17:08:37 -08:00 |
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blas
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remove errquit from xerbla
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2023-10-18 16:05:30 -07:00 |
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bq
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oprint fix https://github.com/nwchemgit/nwchem/issues/1018
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2025-09-25 17:41:32 -07:00 |
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bsemol
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BSE bug fixes
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2025-10-21 00:34:25 -07:00 |
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cafe
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cca
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ccca
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fix for bsse basis on bqs https://github.com/nwchemgit/nwchem/issues/611
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2022-05-05 16:58:21 -07:00 |
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cckohn
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fix broken 64_to_32 conversion
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2023-10-24 22:34:03 -07:00 |
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ccsd
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Do not use interop objects for batched dgemm
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2024-12-10 16:54:43 -08:00 |
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chelp
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fix broken 64_to_32 conversion
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2023-10-24 22:28:42 -07:00 |
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config
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flang FOPTIMIZE and FDEBUG
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2025-10-22 13:23:24 -07:00 |
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cons
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fix acos() FPE
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2024-04-08 15:03:56 -07:00 |
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cphf
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fix for wrong ga indices https://groups.google.com/g/nwchem-forum/c/3OQemLn_fKY
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2023-12-04 16:53:25 -08:00 |
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dangchang
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data
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ddscf
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Bug fix in int_qdr_ga
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2025-10-20 22:47:13 -07:00 |
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develop
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fix broken 64_to_32 conversion
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2023-10-24 22:36:15 -07:00 |
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diana
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dimqm
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fix broken 64_to_32 conversion
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2023-10-24 21:48:10 -07:00 |
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dntmc
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dplot
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fix for issue https://github.com/nwchemgit/nwchem/issues/1160
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2025-09-24 18:06:30 -07:00 |
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drdy
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driver
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use faster eigensolver for geometry optimization
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2025-09-18 15:52:35 -07:00 |
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esp
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increase size of filename
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2023-08-08 19:21:34 -07:00 |
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etrans
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linear algebra routines moved to util
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2022-03-29 10:12:36 -07:00 |
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fcidump
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temporary fix for fcidump symmetry troubles https://github.com/nwchemgit/nwchem/issues/645
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2022-09-08 12:13:35 -07:00 |
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fft
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fix broken 64_to_32 conversion
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2023-10-24 22:11:54 -07:00 |
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geninterface
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fix broken 64_to_32 conversion
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2023-10-24 22:26:44 -07:00 |
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geom
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Use DSYRK instead of DGEMM
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2025-10-17 13:24:33 -07:00 |
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gradients
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rename zrot variable to avoid 64_to_32 problems
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2023-10-25 13:58:08 -07:00 |
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gwmol
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Update GW defaults
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2025-10-17 13:24:38 -07:00 |
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hessian
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cleanup
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2025-05-23 18:50:27 -07:00 |
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include
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corrected indexing error for dipole integrals; starting to work towards abelian symmetry; currenty only identifies the linear combinations that make up the symmetry orbitals, but does not implement. CONTINUE TO USE ONLY C1 SYMMETRY!
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2024-11-12 09:56:59 -08:00 |
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inp
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remove Cray/FCD and use ISO C decl
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2024-02-27 09:24:06 +02:00 |
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input
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Finish skeleton
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2025-10-17 13:24:25 -07:00 |
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java
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lapack
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aarch64 changes for flang-new
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2024-06-08 15:29:28 -07:00 |
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leps
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libext
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cmake versions
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2025-10-23 21:17:48 -07:00 |
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lucia
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IR replaced with IL https://github.com/nwchemgit/nwchem/issues/563#issuecomment-1082362675 [ci skip]
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2022-03-29 13:56:28 -07:00 |
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mcscf
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use peigs only when USE_PEIGS is on
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2025-04-25 10:12:34 -07:00 |
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mm
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fix broken 64_to_32 conversion
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2023-10-24 22:24:20 -07:00 |
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moints
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removed columbus files
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2022-11-30 13:17:32 -08:00 |
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mp2_grad
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use peigs only when USE_PEIGS is on
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2025-04-25 10:12:34 -07:00 |
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mrpt/fci
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nbo
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ncc
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nwc_columbus
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temporarily removing symmetry orbital correction for integrals; moving center for dipoles from CoM to coordinate center
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2024-11-19 15:06:18 -08:00 |
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nwdft
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open shell fix
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2025-10-21 09:56:15 -07:00 |
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NWints
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cmake fix
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2025-10-24 11:49:17 -07:00 |
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nwmd
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nwpw
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use backspace by default
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2025-10-02 16:05:22 -07:00 |
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nwxc
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optim
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use backspace by default
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2025-10-02 16:05:22 -07:00 |
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peigs
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new peigs_comm module
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2025-04-25 10:12:31 -07:00 |
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peigs_comm
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new peigs_comm module
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2025-04-25 10:12:31 -07:00 |
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perfm
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prepar
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util_getenv https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763
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2023-10-19 16:44:12 -07:00 |
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property
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wrong location of print calls https://github.com/nwchemgit/nwchem/issues/1018#issuecomment-2348586582
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2025-09-25 17:41:31 -07:00 |
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pstat
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python
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Raise correct Python exception type in rtdb_print and rtdb_get
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2025-02-15 00:12:37 +00:00 |
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qhop
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qmd
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fix util_print for qmd module
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2023-06-20 15:55:24 -07:00 |
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qmmm
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Update qmmm_geom.F
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2024-01-16 13:07:03 -08:00 |
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rdmft
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rimp2
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rimp2_grad
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fix broken 64_to_32 conversion
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2023-10-24 22:16:55 -07:00 |
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rism
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fix broken 64_to_32 conversion
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2023-10-24 22:18:01 -07:00 |
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rtdb
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fix for gcc >=14 and -std=gnu23
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2025-02-18 16:26:17 -08:00 |
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selci
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fix for gcc >=14 and -std=gnu23
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2025-02-19 16:51:58 -08:00 |
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smd
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remove all the __crayx1 preprocessing
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2024-02-27 09:24:04 +02:00 |
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solvation
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fix uninitialized data
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2025-10-24 11:17:26 -07:00 |
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space
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util_getenv https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763
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2023-10-19 16:44:12 -07:00 |
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stepper
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fix for flang open error
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2024-11-15 16:44:11 -08:00 |
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symmetry
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Fixed velocity input in geom for system crystal option...EJB
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2023-06-17 19:40:47 -07:00 |
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task
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fix makefile
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2025-10-17 13:24:34 -07:00 |
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tce
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TCE CCSD(T) CUDA logic update (#968)
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2024-10-23 21:02:20 +03:00 |
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tools
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Remove directories
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2025-10-21 00:32:43 -07:00 |
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uccsdt
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util
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Bug fix in ma_print
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2025-10-17 13:24:29 -07:00 |
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vib
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vscf
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use backspace by default
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2025-10-02 16:05:22 -07:00 |
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xtb
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move tblite headers definition to xtb GNUmakefile
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2023-11-28 17:19:54 -08:00 |
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empty.nw
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GNUmakefile
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cache on disk mpi_lib detection
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2025-05-13 12:47:11 -07:00 |
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MakeFile
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nwchem.dsp
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nwchem.dsw
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nwchem.F
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preparing for the 7.3.0 release
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2025-10-06 15:30:36 -07:00 |
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nwchem.nw
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reset
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2024-10-15 19:55:33 +03:00 |
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stubs_win32.F
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