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64to32blas
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fix for ygetrs.F
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2022-05-09 09:56:11 -07:00 |
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analyz
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remove dead code (mostly Cray T3*, but also some KSR) (#219)
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2020-07-29 13:38:34 -07:00 |
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argos
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remove dead code (mostly Cray T3*, but also some KSR) (#219)
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2020-07-29 13:38:34 -07:00 |
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atomscf
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basis
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switch to bse when NWCHEM_BASIS_LIBRARY is defined for non bse library give the bse input keyword
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2022-10-13 22:14:46 -07:00 |
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blas
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bq
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cafe
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remove dead code (mostly Cray T3*, but also some KSR) (#219)
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2020-07-29 13:38:34 -07:00 |
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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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ccsd
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wapi.h detection with external ga
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2022-08-10 18:34:26 -07:00 |
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chelp
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config
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stop for ifort 2021.7.0 https://github.com/edoapra/tblite/actions/runs/3207792690/jobs/5243039408
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2022-10-07 17:58:21 -07:00 |
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cons
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f18: no comments on #include line
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2020-06-11 23:54:51 -07:00 |
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cphf
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two sets of small changes:
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2021-07-16 13:37:41 -07:00 |
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dangchang
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data
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ddscf
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added code for IAO/IBO localization and updated input syntax for
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2022-05-09 09:55:13 -07:00 |
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develop
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diana
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remove dead code (mostly Cray T3*, but also some KSR) (#219)
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2020-07-29 13:38:34 -07:00 |
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dimqm
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Move declarations of variables up. So that variables are decleared before they are used.
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2020-10-01 23:48:40 -05:00 |
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dntmc
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dplot
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guess densmat filename
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2022-03-08 18:33:03 -08:00 |
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drdy
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LLVM Flang does not support append to access clause
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2020-09-08 19:53:11 -05:00 |
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driver
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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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esp
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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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remove source code and build system code associated with "SGI" macro
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2022-03-07 10:28:10 +02:00 |
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geninterface
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get closer to nwchem main
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2022-09-21 23:30:04 -07:00 |
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geom
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Bugfix in geom_coords_vels_set
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2022-04-27 22:40:03 -07:00 |
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gradients
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gwmol
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Bug fix in gw_puteris
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2022-08-19 14:02:18 -07:00 |
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hessian
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still need to update the arguments list
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2022-08-17 11:09:20 -07:00 |
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include
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QUICK_BUILD=1 skips dependencies step
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2022-02-25 10:10:48 -08:00 |
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inp
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remove SGI_N32 (part of https://github.com/nwchemgit/nwchem/issues/537)
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2022-03-07 10:12:03 +02:00 |
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input
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TBlite with MKL ILP64
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2022-04-02 06:56:51 -04:00 |
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java
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remove references to SGITFP
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2022-03-07 10:06:31 +02:00 |
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lapack
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wrappers for dgetri and dgetrf
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2022-03-29 16:19:47 -07:00 |
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leps
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Merge upstream/master
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2021-11-04 15:56:07 -04:00 |
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libext
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make -j4 [ci skip]
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2022-10-12 16:25:21 -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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declaring ddot in util.fh causes problems with cublas module
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2021-05-03 17:42:44 -07:00 |
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mm
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Subroutine was missing an arguement.
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2020-09-24 23:55:14 -05:00 |
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moints
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fcidump fix
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2022-09-08 18:58:43 -07:00 |
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mp2_grad
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movecs lenght set to 256
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2022-02-08 18:20:52 -08:00 |
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mrpt/fci
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globally replace DFLOAT() with DBLE()
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2020-06-11 14:53:44 -07:00 |
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nbo
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ncc
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nwdft
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COSMO is initialized/finalized in nwdft.F
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2022-10-24 14:34:07 -07:00 |
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NWints
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m1 change
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2022-08-02 19:00:19 -07:00 |
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nwmd
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remove dead code (mostly Cray T3*, but also some KSR) (#219)
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2020-07-29 13:38:34 -07:00 |
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nwpw
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Update psp_U.F
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2022-08-20 16:53:53 -07:00 |
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nwxc
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Remove everything related to FUJITSU_VPP(64)
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2022-03-03 14:59:53 +02:00 |
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optim
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Avoid writing with all ranks
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2022-10-04 10:12:38 -07:00 |
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peigs
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remove source code and build system code associated with "SGI" macro
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2022-03-07 10:28:10 +02:00 |
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perfm
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prepar
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property
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small change to localization_driver because of SCALAPACK
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2022-05-09 10:01:29 -07:00 |
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pstat
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python
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removed debris https://github.com/nwchemgit/nwchem/issues/546 [ci skip]
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2022-03-08 18:14:20 -08:00 |
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qhop
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more lshift -> ishft conversion
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2020-08-14 23:45:42 -05:00 |
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qmd
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reduce output for NAMD HAM https://github.com/nwchemgit/nwchem/issues/671
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2022-10-20 16:13:57 -07:00 |
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qmmm
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got rid of tcgmsg calls
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2020-06-08 19:08:02 -07:00 |
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rdmft
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Fix bash shebangs: make /usr/bin/env find bash in paths
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2021-11-07 14:06:22 -08:00 |
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rimp2
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Remove everything related to FUJITSU_VPP(64)
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2022-03-03 14:59:53 +02:00 |
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rimp2_grad
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Merge upstream/master
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2021-11-04 15:56:07 -04:00 |
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rism
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removed truncated output [ci skip]
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2022-02-28 19:33:59 -08:00 |
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rtdb
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remove source code and build system code associated with "SGI" macro
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2022-03-07 10:28:10 +02:00 |
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selci
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a64fx changes https://github.com/nwchemgit/nwchem/issues/347#issuecomment-1039775411
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2022-02-14 18:39:54 -08:00 |
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smd
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globally replace DFLOAT() with DBLE()
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2020-06-11 14:53:44 -07:00 |
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solvation
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bug fix for https://github.com/nwchemgit/nwchem/issues/655
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2022-09-28 13:52:41 -07:00 |
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space
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more rshift/lshift conversions to ishft https://github.com/nwchemgit/nwchem/issues/214
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2020-06-16 11:26:38 -07:00 |
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stepper
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remove references to SGITFP
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2022-03-07 10:06:31 +02:00 |
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symmetry
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remove source code and build system code associated with "SGI" macro
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2022-03-07 10:28:10 +02:00 |
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task
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keep compiler quiet
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2022-05-20 11:21:26 -07:00 |
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tce
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ccsd_t_kernels_acc needed for TCE_OPENACC
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2022-09-14 12:03:40 -07:00 |
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tools
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ga 5.8.2 tarball
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2022-10-18 13:51:27 -07:00 |
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uccsdt
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util
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added A. Woods https://github.com/nwchemgit/nwchem/pull/646 [ci skip]
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2022-09-29 21:45:39 -07:00 |
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vib
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null literal string
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2021-12-03 13:48:26 -08:00 |
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vscf
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I/O backspace quirks
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2022-04-15 21:26:11 -07:00 |
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xtb
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LP64 fix
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2022-04-28 10:50:12 -07:00 |
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empty.nw
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GNUmakefile
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QUICK_BUILD=1 skips dependencies step
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2022-02-25 10:10:48 -08:00 |
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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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2022 update [ci skip]
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2022-09-29 21:51:44 -07:00 |
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nwchem.nw
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stubs_win32.F
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