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[DUCC] Added functionality for the downfolding of occupied orbitals ExaChem_Linter #188: Commit 2b1c124 pushed by ajaypanyala
January 25, 2025 16:24 28s 2025-01-25
2025-01-25
January 25, 2025 16:24 28s
[DUCC] Added functionality for the downfolding of occupied orbitals ExaChem_Linter #187: Commit 2b1c124 pushed by ajaypanyala
January 25, 2025 16:21 30s main
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January 25, 2025 16:21 30s
write gradient matrix to resulting json file, cleanup null entries ExaChem_Linter #186: Commit cb7b480 pushed by ajaypanyala
January 25, 2025 15:45 22s main
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January 25, 2025 15:45 22s
write gradient matrix to resulting json file, cleanup null entries ExaChem_Linter #185: Commit eb85da1 pushed by ajaypanyala
January 25, 2025 15:40 26s main
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January 25, 2025 15:40 26s
update xyz<->exachem scripts to handle geometry units ExaChem_Linter #184: Commit 6f2c201 pushed by ajaypanyala
January 23, 2025 07:54 23s main
main
January 23, 2025 07:54 23s
cleanup usage of constants bohr2ang and ang2bohr ExaChem_Linter #183: Commit 48f55c1 pushed by ajaypanyala
January 21, 2025 23:06 25s 2025-01-21
2025-01-21
January 21, 2025 23:06 25s
cleanup usage of constants bohr2ang and ang2bohr ExaChem_Linter #182: Commit 48f55c1 pushed by ajaypanyala
January 21, 2025 23:01 28s main
main
January 21, 2025 23:01 28s
Geometry analysis cleanup ExaChem_Linter #181: Commit c8b2f3a pushed by ajaypanyala
January 20, 2025 06:28 22s 2025-01-19
2025-01-19
January 20, 2025 06:28 22s
Geometry analysis cleanup ExaChem_Linter #180: Commit c8b2f3a pushed by ajaypanyala
January 20, 2025 06:20 24s main
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January 20, 2025 06:20 24s
Geometry analysis cleanup ExaChem_Linter #179: Commit c92ea8c pushed by ajaypanyala
January 20, 2025 06:19 23s main
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January 20, 2025 06:19 23s
Geometry analysis cleanup ExaChem_Linter #178: Commit 57d9e11 pushed by ajaypanyala
January 20, 2025 06:18 25s main
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January 20, 2025 06:18 25s
Geometry analysis cleanup ExaChem_Linter #177: Commit b14d846 pushed by ajaypanyala
January 19, 2025 20:41 1m 27s main
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January 19, 2025 20:41 1m 27s
Geometry analysis cleanup ExaChem_Linter #176: Commit 968c064 pushed by ajaypanyala
January 18, 2025 07:00 27s main
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January 18, 2025 07:00 27s
change default maxiter to 100, add option to set natoms_max for geome… ExaChem_Linter #175: Commit 0747a01 pushed by ajaypanyala
January 18, 2025 06:33 27s main
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January 18, 2025 06:33 27s
pyberny geometry optimizer implementation. ExaChem_Linter #174: Commit 4414e54 pushed by ajaypanyala
January 10, 2025 03:14 27s main
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January 10, 2025 03:14 27s
more nactive options ExaChem_Linter #173: Commit 860166f pushed by ajaypanyala
January 10, 2025 02:55 31s main
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January 10, 2025 02:55 31s
Phase convention for MOs ExaChem_Linter #172: Commit dc30374 pushed by dmejiar
December 3, 2024 22:03 25s main
main
December 3, 2024 22:03 25s
geometry analysis. ExaChem_Linter #171: Commit 0c31a37 pushed by ajaypanyala
December 3, 2024 21:31 24s main
main
December 3, 2024 21:31 24s
[CC] enable freezing for DUCC, update ccsd advisor script ExaChem_Linter #170: Commit d3d754d pushed by ajaypanyala
December 2, 2024 23:17 28s main
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December 2, 2024 23:17 28s
Implement initial version of geometry optimizer. ExaChem_Linter #169: Commit 09c71f2 pushed by ajaypanyala
December 1, 2024 22:31 22s main
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December 1, 2024 22:31 22s
initial implementation of numerical gradients ExaChem_Linter #168: Commit 8d765f9 pushed by ajaypanyala
November 30, 2024 22:57 21s main
main
November 30, 2024 22:57 21s
[CC] adjust MO tilesize estimates when more ranks per gpu are used, p… ExaChem_Linter #167: Commit 794a2eb pushed by ajaypanyala
November 28, 2024 02:06 22s main
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November 28, 2024 02:06 22s
use runcontext for ccsd restart ExaChem_Linter #166: Commit 148ca74 pushed by ajaypanyala
November 23, 2024 09:16 27s main
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November 23, 2024 09:16 27s
[DUCC] update printing, docs. ExaChem_Linter #165: Commit 8c3addb pushed by ajaypanyala
November 23, 2024 09:13 22s main
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November 23, 2024 09:13 22s
use runcontext for cholesky restart ExaChem_Linter #164: Commit a5d0619 pushed by ajaypanyala
November 23, 2024 07:01 30s main
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November 23, 2024 07:01 30s