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old
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blocks improvised, external file supported
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2021-02-18 12:38:16 -08:00 |
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pool
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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benzene.xyz
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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buckyball.xyz
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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build.sh
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failsafe mechanism added; new keywords added; beginning of the inline blocks
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2021-03-04 12:14:57 +01:00 |
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caffeine.xyz
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minor
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2021-02-18 13:38:59 -08:00 |
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cas1010.sym
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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global.inp
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molecule now has 4 different representations
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2021-03-03 16:33:15 +01:00 |
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iochamp.f90
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explicit data read from the block
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2021-03-08 10:29:30 +01:00 |
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jastrow_good_b3lyp.0
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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keywords_m.F90
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more failsafe procedures
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2021-03-04 14:22:26 +01:00 |
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Makefile
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blocks improvised, external file supported
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2021-02-18 12:38:16 -08:00 |
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output
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sample output
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2021-02-19 09:49:25 +01:00 |
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periodic_table_m.F90
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failsafe mechanism added; new keywords added; beginning of the inline blocks
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2021-03-04 12:14:57 +01:00 |
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temp.fdf
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%include functionality added
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2021-02-19 00:33:15 +01:00 |
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test-champ.inp
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explicit data read from the block
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2021-03-08 10:29:30 +01:00 |
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test-champ.inp.backup
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some cleanup, more keywords added, input file shortened
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2021-02-25 14:57:29 +01:00 |
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test-champ.out
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explicit data read from the block
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2021-03-08 10:29:30 +01:00 |
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trial_output
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uploading trial_output for demonstration
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2021-03-05 08:45:35 +01:00 |
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trial.f90
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keywords list updated; issues with allocatable pointes to be solved
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2021-02-25 11:16:21 +01:00 |
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TZ_1M_15k.orb
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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TZ_1M_500.det
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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vmc.inp
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
