Skip to main content
https://github.com/MDverse/mdws
11 May 2024, 16:19:17 UTC
sort by:
RevisionAuthorDateMessageCommit Date
0524199 Pierre Poulain07 May 2024, 21:25:50 UTCUpdate user agent to parse zip file preview07 May 2024, 21:25:50 UTC
3a632da Pierre Poulain07 May 2024, 05:44:06 UTCAdd comments to explain zip content scrapping07 May 2024, 05:44:06 UTC
c0a429e Pierre Poulain06 May 2024, 16:35:42 UTCUpdate code to reflect API changes06 May 2024, 16:35:42 UTC
7da96e5 Pierre Poulain06 May 2024, 16:35:16 UTCAdd example of url record with API06 May 2024, 16:35:16 UTC
1c5153e Pierre Poulain23 April 2023, 12:46:00 UTCUpdate codebook and metadata23 April 2023, 12:46:00 UTC
d8bfcfb Pierre Poulain23 April 2023, 10:14:18 UTCUpdate data upload23 April 2023, 10:14:18 UTC
f5b2890 Pierre Poulain23 April 2023, 09:57:25 UTCUpdate Parquet data model23 April 2023, 09:57:25 UTC
efa5ef5 Pierre Poulain23 April 2023, 09:57:04 UTCUpdate MDP option documenation23 April 2023, 09:57:04 UTC
dccaf3b Pierre Poulain20 April 2023, 20:40:19 UTCCreate data model for Parquet files20 April 2023, 20:40:19 UTC
93b80cf Pierre Poulain20 April 2023, 20:15:55 UTCAdd Zenodo metadata20 April 2023, 20:15:55 UTC
77267af Pierre Poulain10 March 2023, 07:06:35 UTCUpdate doc10 March 2023, 07:06:35 UTC
f080a95 Pierre Poulain10 March 2023, 07:03:25 UTCUpdate zip files documentation10 March 2023, 07:03:25 UTC
3a64957 Pierre Poulain09 March 2023, 10:04:22 UTCRemove redundant residues between different types09 March 2023, 10:04:22 UTC
ca1fe67 Pierre Poulain07 March 2023, 10:05:46 UTCAdd more glucid07 March 2023, 10:05:46 UTC
6c786d4 Pierre Poulain07 March 2023, 09:37:53 UTCAdd more lipids...07 March 2023, 09:37:53 UTC
a5125b6 Pierre Poulain07 March 2023, 09:14:34 UTCPrint number of residues by category07 March 2023, 09:14:34 UTC
8c9b3ac Pierre Poulain07 March 2023, 09:11:06 UTCAdd more lipids07 March 2023, 09:11:06 UTC
92c116f Pierre Poulain07 March 2023, 08:12:33 UTCComplete warning about downloads07 March 2023, 08:12:33 UTC
f1c5e49 Pierre Poulain07 March 2023, 08:10:40 UTCMention residue_name.yml file07 March 2023, 08:10:40 UTC
e06b346 Pierre Poulain07 March 2023, 08:05:07 UTCFix typo07 March 2023, 08:05:07 UTC
19d7023 Pierre Poulain07 March 2023, 07:57:48 UTCAdd lipids and ions + SIRAH forcefield07 March 2023, 07:57:48 UTC
330c9c1 Pierre Poulain05 March 2023, 20:53:32 UTCAdd more lipid residues05 March 2023, 20:53:32 UTC
87f2c7c Pierre Poulain05 March 2023, 17:43:57 UTCUse logging05 March 2023, 17:43:57 UTC
56cb75b Pierre Poulain05 March 2023, 17:43:37 UTCPrint only first line of script docstring in log05 March 2023, 17:43:37 UTC
ef26c3d Pierre Poulain05 March 2023, 17:30:04 UTCAdd export to Parquet05 March 2023, 17:30:04 UTC
a8ff9e6 Pierre Poulain05 March 2023, 17:29:50 UTCAdd 'ION' ion05 March 2023, 17:29:50 UTC
9dc0d9a Pierre Poulain05 March 2023, 17:18:43 UTCPrint unknown residues05 March 2023, 17:18:43 UTC
7dab22e Pierre Poulain05 March 2023, 17:18:14 UTCAdd new residues05 March 2023, 17:18:14 UTC
6738bfa Pierre Poulain05 March 2023, 16:58:19 UTCUse the logging module for log collection05 March 2023, 16:58:19 UTC
452ee6e Pierre Poulain05 March 2023, 16:52:00 UTCImprove message05 March 2023, 16:52:00 UTC
3148cd4 Pierre Poulain05 March 2023, 16:50:27 UTCRefactor thermostat and barostat normalization05 March 2023, 16:50:27 UTC
8358b00 Pierre Poulain05 March 2023, 16:19:02 UTCFix bug in unknown thermostat/barostat reporting05 March 2023, 16:19:02 UTC
8c41779 Pierre Poulain05 March 2023, 16:11:47 UTCPrint message in logs05 March 2023, 16:11:47 UTC
da0cf11 Pierre Poulain04 March 2023, 00:10:45 UTCUpdate normalized values for thermostat and barostat04 March 2023, 00:10:45 UTC
5b71f98 Pierre Poulain04 March 2023, 00:03:36 UTCNormalize values for thermostat and barostat04 March 2023, 00:03:36 UTC
a6cbb8a Pierre Poulain27 February 2023, 00:41:52 UTCAdd ruff configuration file27 February 2023, 00:41:52 UTC
8985e2c Pierre Poulain27 February 2023, 00:40:23 UTCSolve merge conflict27 February 2023, 00:40:23 UTC
37c278a Pierre Poulain27 February 2023, 00:39:08 UTCRestore script removed by error27 February 2023, 00:39:08 UTC
523d9e6 Pierre Poulain26 February 2023, 23:00:32 UTCAdd ruff in environment26 February 2023, 23:00:32 UTC
9743e6e Pierre Poulain26 February 2023, 22:37:08 UTCRemove unused variables and format code26 February 2023, 22:37:08 UTC
f86e161 Pierre Poulain26 February 2023, 22:34:59 UTCRemove unused module and format code26 February 2023, 22:34:59 UTC
f230db6 Pierre Poulain26 February 2023, 22:31:27 UTCReduce more dev query26 February 2023, 22:31:27 UTC
a92dd07 Pierre Poulain26 February 2023, 22:03:46 UTCImprove comments and format26 February 2023, 22:03:46 UTC
133b252 Pierre Poulain26 February 2023, 22:03:18 UTCFix bug in file types list26 February 2023, 22:03:18 UTC
889b647 Pierre Poulain26 February 2023, 22:02:30 UTCIgnore tmp files26 February 2023, 22:02:30 UTC
d150c10 Pierre Poulain25 February 2023, 22:32:03 UTCAdd IndexError into exeption25 February 2023, 22:32:03 UTC
3eee0f5 Pierre Poulain25 February 2023, 21:11:13 UTCRemove unused module25 February 2023, 21:11:13 UTC
9c6f024 Pierre Poulain25 February 2023, 21:08:10 UTCRemove unused script25 February 2023, 21:08:10 UTC
9a2c951 Pierre Poulain25 February 2023, 21:00:36 UTCUpdate script to convert to Parquet25 February 2023, 21:00:36 UTC
15cd09b Pierre Poulain25 February 2023, 20:42:34 UTCRename script25 February 2023, 20:42:34 UTC
7a404db Pierre Poulain25 February 2023, 20:41:03 UTCDeal with nothing in zip files25 February 2023, 20:41:03 UTC
f5c9f1f Pierre Poulain25 February 2023, 20:40:31 UTCFix typo25 February 2023, 20:40:31 UTC
3e3ac59 Pierre Poulain24 February 2023, 08:48:46 UTCRename script24 February 2023, 08:48:46 UTC
dc582d1 Pierre Poulain19 February 2023, 23:09:23 UTCMove variable declaration19 February 2023, 23:09:23 UTC
b0eea6a Pierre Poulain19 February 2023, 23:08:44 UTCConvert file data files to parquet19 February 2023, 23:08:44 UTC
60ed9dc Pierre Poulain18 February 2023, 15:07:11 UTCClean toolbox module loading18 February 2023, 15:07:11 UTC
e7173d9 Pierre Poulain18 February 2023, 14:50:57 UTCReduce number of keywords for test18 February 2023, 14:50:57 UTC
fe519fb Pierre Poulain18 February 2023, 14:50:44 UTCFix typo18 February 2023, 14:50:44 UTC
8296e95 Pierre Poulain18 February 2023, 14:28:10 UTCUse only one set of keywords18 February 2023, 14:28:10 UTC
36eb232 Pierre Poulain18 February 2023, 14:10:34 UTCAdd more comments18 February 2023, 14:10:34 UTC
22da53f Pierre Poulain14 February 2023, 12:05:57 UTCNormalize message14 February 2023, 12:05:57 UTC
2439262 Pierre Poulain14 February 2023, 12:03:21 UTCParse integrator14 February 2023, 12:03:21 UTC
ba01f36 Pierre Poulain13 February 2023, 18:19:02 UTCClean code13 February 2023, 18:19:02 UTC
d071027 Pierre Poulain13 February 2023, 18:18:14 UTCUpdate doctring13 February 2023, 18:18:14 UTC
52e8e13 Pierre Poulain13 February 2023, 18:15:28 UTCRemove duplicate columns in merge13 February 2023, 18:15:28 UTC
894676e Pierre Poulain13 February 2023, 18:01:44 UTCFix arguments13 February 2023, 18:01:44 UTC
c617045 Pierre Poulain13 February 2023, 18:00:25 UTCFix line selection13 February 2023, 18:00:25 UTC
603b59a Pierre Poulain13 February 2023, 17:59:54 UTCFix missing identation13 February 2023, 17:59:54 UTC
8d5aee0 Pierre Poulain13 February 2023, 17:59:14 UTCTarget zip extraction to selected files only13 February 2023, 17:59:14 UTC
3668079 Pierre Poulain13 February 2023, 17:20:05 UTCPrint more info for zip files13 February 2023, 17:20:05 UTC
c0cbf82 Pierre Poulain08 February 2023, 23:50:06 UTCReformat with Black08 February 2023, 23:50:06 UTC
160b67b Pierre Poulain08 February 2023, 23:49:47 UTCCut success download message in 208 February 2023, 23:49:47 UTC
33aa7ec Pierre Poulain08 February 2023, 23:44:00 UTCImprove docstrings08 February 2023, 23:44:00 UTC
647ad7c Pierre Poulain08 February 2023, 23:40:53 UTCUpdate output to storage option and print file sizes08 February 2023, 23:40:53 UTC
e89d057 Pierre Poulain05 February 2023, 14:41:05 UTCAdd run all script05 February 2023, 14:41:05 UTC
ceab388 Pierre Poulain04 February 2023, 18:01:10 UTCUpdate numbers after downloading mdp and gro files04 February 2023, 18:01:10 UTC
803c559 Pierre Poulain04 February 2023, 10:21:23 UTCUpdate README with complex zip files04 February 2023, 10:21:23 UTC
b209d35 Pierre Poulain03 February 2023, 23:42:59 UTCExtract file stucture from zip files03 February 2023, 23:42:59 UTC
fe9c373 Pierre Poulain03 February 2023, 18:49:12 UTCAdd another examples for zip file in Zenodo03 February 2023, 18:49:12 UTC
8785be9 Pierre Poulain03 February 2023, 18:20:27 UTCRemove unused function03 February 2023, 18:20:27 UTC
b405325 Pierre Poulain03 February 2023, 18:18:49 UTCParse mdp files based on files already listed03 February 2023, 18:18:49 UTC
f555eb9 Pierre Poulain03 February 2023, 17:35:43 UTCUpdate new arguments for parse_gro_files.py03 February 2023, 17:35:43 UTC
a921024 Pierre Poulain03 February 2023, 17:34:43 UTCRemove data sample03 February 2023, 17:34:43 UTC
9cc306d Pierre Poulain03 February 2023, 17:32:13 UTCParse gro files based on files already listed03 February 2023, 17:32:13 UTC
361cbf4 Pierre Poulain03 February 2023, 17:31:27 UTCMove function to toolbox module03 February 2023, 17:31:27 UTC
70ad0cf Pierre Poulain03 February 2023, 08:58:46 UTCAdd LIPID21 residue names03 February 2023, 08:58:46 UTC
45e6267 Pierre Poulain18 January 2023, 11:26:03 UTCRemove empty lines18 January 2023, 11:26:03 UTC
5218890 Pierre Poulain18 January 2023, 11:24:51 UTCFix typo18 January 2023, 11:24:51 UTC
365c9fa Pierre Poulain18 January 2023, 11:19:39 UTCRemove unwanted file18 January 2023, 11:19:39 UTC
e008b3b Pierre Poulain18 January 2023, 11:18:54 UTCFix typo + add link to docs18 January 2023, 11:18:54 UTC
e91cca5 Pierre Poulain17 January 2023, 12:09:42 UTCFix bug in API response handling17 January 2023, 12:09:42 UTC
0dcda59 Pierre Poulain01 December 2022, 15:42:44 UTCRemove data analysis01 December 2022, 15:42:44 UTC
54df8ee Pierre Poulain01 December 2022, 12:54:08 UTCUpdate running time for gro files parsing01 December 2022, 12:54:08 UTC
4404b5d Pierre Poulain01 December 2022, 07:44:09 UTCUpdate running time for mdp files parsing01 December 2022, 07:44:09 UTC
399d2fb Pierre Poulain01 December 2022, 07:40:02 UTCUpdate instructions for mdp and gro files parsing01 December 2022, 07:40:02 UTC
2bf5b93 Pierre Poulain30 November 2022, 22:16:34 UTCUse only long format options30 November 2022, 22:16:34 UTC
efc5dce Pierre Poulain30 November 2022, 22:08:04 UTCBlackify script30 November 2022, 22:08:04 UTC
8f428d5 Pierre Poulain30 November 2022, 22:01:36 UTCFix typo in option selection30 November 2022, 22:01:36 UTC
72a81ae Pierre Poulain30 November 2022, 21:58:45 UTCKeep only long options30 November 2022, 21:58:45 UTC
bcc6bd8 Pierre Poulain29 November 2022, 22:52:11 UTCMerge pull request #20 from MDverse/integrate-false-postive-cleaning Integrate false postive cleaning29 November 2022, 22:52:11 UTC
back to top