Peter Schmidtke
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4bb0d8447f
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Merge pull request #180 from Discngine/fix_overflow
Fix overflow in pocket file writing.
4.2.3
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2026-03-09 11:41:53 +01:00 |
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xvlaurent
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08480cca17
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Fix overflow in pocket file writing.
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2026-03-09 10:32:58 +00:00 |
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Peter Schmidtke
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6c7c55dfdd
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Merge pull request #157 from Discngine/issue-151
issue-151 fix of chain reading atoms in read_mmcif & descriptor outpu…
4.2.2
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2024-09-09 14:20:23 +02:00 |
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Peter Schmidtke
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fdd5a7d14e
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issue-151 fix of chain reading atoms in read_mmcif & descriptor output writing
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2024-09-09 12:14:06 +00:00 |
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Peter Schmidtke
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9fdba19dd7
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Merge pull request #154 from Discngine/issue-151
Bugfix of wrong atom_site parsing
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2024-09-04 10:02:25 +02:00 |
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Peter Schmidtke
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4810330d32
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fixes in molfile abi version
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2024-07-23 15:01:04 +00:00 |
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Peter Schmidtke
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251065b939
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Merge pull request #147 from pegerto/m1_modfile
compile M1/M2 chip molfile plugin
4.2.1
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2024-07-23 10:24:59 +02:00 |
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pschmidtke
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c75e2d7f98
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adding osx shared libraries
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2024-07-23 10:00:35 +02:00 |
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Peter Schmidtke
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0e8b195945
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issue-151 fix
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2024-07-23 07:39:34 +00:00 |
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Pegerto Fernandez
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4f54a742c2
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small readme commit
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2024-06-13 10:00:23 +01:00 |
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Pegerto Fernandez
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6c5db32fdd
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compile M1/M2 chip molfile fork
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2024-06-13 09:53:20 +01:00 |
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Peter Schmidtke
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9f2f379997
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Merge pull request #144 from Discngine/ms-4.2
Bug fixes for 4.2 release
4.2
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2024-04-08 12:08:48 +02:00 |
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Peter Schmidtke
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6e66d3677c
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Added default dockerfile
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2024-04-08 09:53:46 +00:00 |
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Peter Schmidtke
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146f76e8f8
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Update readme
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2024-04-08 09:52:17 +00:00 |
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Peter Schmidtke
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f792bff126
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fixing MSE and Se issues
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2024-04-08 09:42:28 +00:00 |
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pschmidtke
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d42000c72f
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getting rid of hexnum writing for cif
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2024-04-08 09:00:55 +02:00 |
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Peter Schmidtke
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a9eb68e8b9
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Merge pull request #136 from Discngine/PeyratG-patch-1
fix coordinates writing in cif pockets
4.1.5
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2024-03-20 11:07:09 +01:00 |
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pschmidtke
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16e7070daa
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fixing reference test
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2024-03-20 10:08:35 +01:00 |
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PeyratG
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b40990afb5
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fix coordinates writing in cif pockets
Issue observed while running fpocket on the PDB 7uit
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2024-03-13 15:22:39 +01:00 |
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Peter Schmidtke
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2bfce34457
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Merge pull request #133 from Discngine/issue-129
issue-129 correcting behaviour from pdb to mmcif
4.1.4
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2024-02-23 21:33:54 +01:00 |
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pschmidtke
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6d7e84677b
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issue-129 correcting behaviour from pdb to mmcif
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2024-02-23 21:32:54 +01:00 |
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Peter Schmidtke
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1e861b184b
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Merge pull request #132 from Discngine/issue-129
issue-129 adding insertion codes and splitting auth chain & residue n…
4.1.3
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2024-02-16 20:46:16 +01:00 |
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pschmidtke
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4b3073e0de
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adding missing reference updates
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2024-02-16 20:40:26 +01:00 |
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pschmidtke
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675fe8c037
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issue-129 adding insertion codes and splitting auth chain & residue numbers + longer filenames are supported now
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2024-02-16 20:30:08 +01:00 |
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Peter Schmidtke
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beb472ba2b
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Merge pull request #128 from Discngine/issue-127
fixing mmcif writing for db mode
4.1.2
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2024-01-25 08:11:04 +01:00 |
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pschmidtke
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c87362fa04
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fixing mmcif writing for db mode
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2024-01-25 08:01:29 +01:00 |
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Peter Schmidtke
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9ff11f655f
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Merge pull request #126 from Discngine/fixmmcifwriting
Fixmmcifwriting
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2024-01-11 14:23:47 +01:00 |
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pschmidtke
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11cff11a1e
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update of auth chain output for 3vi4
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2024-01-11 13:58:08 +01:00 |
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pschmidtke
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a206c797a4
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copying auth chain name to chain in fpocket
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2024-01-11 13:52:48 +01:00 |
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pschmidtke
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79e16f8b15
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sample structure with long chain names
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2024-01-11 13:52:24 +01:00 |
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Peter Schmidtke
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96a6ed30ed
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Merge pull request #125 from Discngine/issue-107
Issue 107 adapting to long chain & residue names & molfile fixes
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2024-01-11 13:35:35 +01:00 |
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pschmidtke
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5967a8fb8c
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Merge branch 'issue-107' of https://github.com/Discngine/fpocket into issue-107
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2024-01-11 13:30:40 +01:00 |
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pschmidtke
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57989435b4
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issue-107 fixing missing null check
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2024-01-11 13:30:38 +01:00 |
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Oracle Public Cloud User
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9f7e173a2d
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issue-107 fixing segfault in linux
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2024-01-11 12:29:23 +00:00 |
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pschmidtke
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6463aee064
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adding back sample output
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2024-01-11 12:09:53 +01:00 |
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pschmidtke
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e3347e6259
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updating validation pp
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2024-01-11 12:02:50 +01:00 |
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pschmidtke
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fc1dac6633
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Merge remote-tracking branch 'origin' into issue-107
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2024-01-11 11:59:00 +01:00 |
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pschmidtke
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73e911ab58
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issue-107 updating molfile plugin for linux 64 bit
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2024-01-11 11:54:22 +01:00 |
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pschmidtke
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ff92eafeb7
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issue-107 updated docker file
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2024-01-11 11:38:25 +01:00 |
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pschmidtke
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4f4893164f
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issue-107 accepting long chain & ligand names, exit code handling & ref test output. Fixes on molfile plugin for cif reading
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2024-01-11 11:38:03 +01:00 |
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Peter Schmidtke
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b02ae9ac19
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Merge pull request #121 from Discngine/issue-119
Issue 119
4.1.1
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2023-12-15 10:22:42 +01:00 |
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pschmidtke
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87cea6b1ce
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issue-119 adding sample cif
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2023-12-15 10:12:07 +01:00 |
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pschmidtke
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b410ea1a6a
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issue-119 update linux libraries
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2023-12-15 10:08:20 +01:00 |
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pschmidtke
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09bb933615
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issue-119 correcting molfile_plugin issue with mmcifs
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2023-12-15 10:05:33 +01:00 |
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pschmidtke
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1d186a45c9
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correcting comment
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2023-11-23 09:12:00 +01:00 |
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Peter Schmidtke
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5614b44600
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Merge pull request #118 from Discngine/issue-80
Issue 80
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2023-11-23 09:08:50 +01:00 |
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Peter Schmidtke
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0a150455e0
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Merge pull request #117 from Discngine/issue-105
issue-105 fixing c lib issue on some architectures
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2023-11-23 08:45:39 +01:00 |
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pschmidtke
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225fd07b15
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issue-80 dropping useless lines
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2023-11-23 08:41:56 +01:00 |
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pschmidtke
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4295d69c33
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issue-80 fixing output buffer issues & memory leak on grid generation
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2023-11-22 19:15:01 +01:00 |
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pschmidtke
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e571f00051
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issue-105 fixing c lib issue on some architectures
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2023-11-22 18:25:57 +01:00 |
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