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adding profile.svg to gitignore .github/workflows/python-package.yml #275: Commit f8f6534 pushed by 2AUK
October 24, 2023 16:12 5m 30s rust_ext
rust_ext
October 24, 2023 16:12 5m 30s
removing svg .github/workflows/python-package.yml #274: Commit d1ead55 pushed by 2AUK
October 24, 2023 16:12 5m 19s rust_ext
rust_ext
October 24, 2023 16:12 5m 19s
merging additions to gitignore and cargo profile .github/workflows/python-package.yml #273: Commit 6dd7e8c pushed by 2AUK
October 24, 2023 16:11 6m 26s rust_ext
rust_ext
October 24, 2023 16:11 6m 26s
testing handling of multiple solvent species .github/workflows/python-package.yml #272: Commit 5fd6238 pushed by 2AUK
October 24, 2023 13:54 5m 3s rust_ext
rust_ext
October 24, 2023 13:54 5m 3s
full writer functionality .github/workflows/python-package.yml #271: Commit 3abd9d7 pushed by 2AUK
October 24, 2023 11:51 5m 5s rust_ext
rust_ext
October 24, 2023 11:51 5m 5s
scan papers for better idea of NR step@ .github/workflows/python-package.yml #270: Commit 34e6f84 pushed by 2AUK
October 24, 2023 08:55 5m 7s rust_ext
rust_ext
October 24, 2023 08:55 5m 7s
working on amber DIIS and gillan .github/workflows/python-package.yml #269: Commit cf5779f pushed by 2AUK
October 24, 2023 07:35 5m 10s rust_ext
rust_ext
October 24, 2023 07:35 5m 10s
working on ADIIS .github/workflows/python-package.yml #268: Commit edc4929 pushed by 2AUK
October 23, 2023 15:30 4m 43s rust_ext
rust_ext
October 23, 2023 15:30 4m 43s
removed debug printlns .github/workflows/python-package.yml #267: Commit 5075b5f pushed by 2AUK
October 23, 2023 14:19 5m 8s rust_ext
rust_ext
October 23, 2023 14:19 5m 8s
fixed DRISM code .github/workflows/python-package.yml #266: Commit e6a3cf5 pushed by 2AUK
October 23, 2023 14:16 4m 10s rust_ext
rust_ext
October 23, 2023 14:16 4m 10s
resolving DRISM discrepancy .github/workflows/python-package.yml #265: Commit feb0197 pushed by 2AUK
October 21, 2023 20:40 4m 13s rust_ext
rust_ext
October 21, 2023 20:40 4m 13s
moved alignment step to DRISM only .github/workflows/python-package.yml #264: Commit aeee2d5 pushed by 2AUK
October 20, 2023 15:06 4m 54s rust_ext
rust_ext
October 20, 2023 15:06 4m 54s
rust csv writer .github/workflows/python-package.yml #263: Commit e807c09 pushed by 2AUK
October 20, 2023 14:30 4m 11s rust_ext
rust_ext
October 20, 2023 14:30 4m 11s
potentialy fixed rism-kb issue .github/workflows/python-package.yml #262: Commit d089745 pushed by 2AUK
October 19, 2023 16:34 1m 53s rust_ext
rust_ext
October 19, 2023 16:34 1m 53s
dumping thermodynamical data .github/workflows/python-package.yml #261: Commit f6ae15e pushed by 2AUK
October 19, 2023 16:23 1m 35s rust_ext
rust_ext
October 19, 2023 16:23 1m 35s
working on thermo driver .github/workflows/python-package.yml #260: Commit 5aee1e2 pushed by 2AUK
October 19, 2023 15:53 2m 5s rust_ext
rust_ext
October 19, 2023 15:53 2m 5s
long CLI options .github/workflows/python-package.yml #259: Commit 80c14e6 pushed by 2AUK
October 19, 2023 10:34 1m 36s rust_ext
rust_ext
October 19, 2023 10:34 1m 36s
removed g(r) calc .github/workflows/python-package.yml #258: Commit 0fd2eff pushed by 2AUK
October 17, 2023 21:13 1m 52s rust_ext
rust_ext
October 17, 2023 21:13 1m 52s
experimenting with HDF5 .github/workflows/python-package.yml #257: Commit cc5254b pushed by 2AUK
October 17, 2023 16:22 1m 57s rust_ext
rust_ext
October 17, 2023 16:22 1m 57s
forcing system fftw .github/workflows/python-package.yml #256: Commit f01c0eb pushed by 2AUK
October 17, 2023 14:13 2m 18s rust_ext
rust_ext
October 17, 2023 14:13 2m 18s
working on compression .github/workflows/python-package.yml #255: Commit 1dacc91 pushed by 2AUK
October 16, 2023 23:50 6m 3s rust_ext
rust_ext
October 16, 2023 23:50 6m 3s
next is to get the TDDriver to handle solutions .github/workflows/python-package.yml #254: Commit 8bf6391 pushed by 2AUK
October 16, 2023 16:03 5m 2s rust_ext
rust_ext
October 16, 2023 16:03 5m 2s
python code gets arrays .github/workflows/python-package.yml #253: Commit a280bed pushed by 2AUK
October 16, 2023 15:56 5m 39s rust_ext
rust_ext
October 16, 2023 15:56 5m 39s
handling results from rust and python .github/workflows/python-package.yml #252: Commit ffcd1f6 pushed by 2AUK
October 16, 2023 15:08 5m 43s rust_ext
rust_ext
October 16, 2023 15:08 5m 43s
deserialising working .github/workflows/python-package.yml #251: Commit 1d33c57 pushed by 2AUK
October 16, 2023 14:44 5m 44s rust_ext
rust_ext
October 16, 2023 14:44 5m 44s