| { |
| "format": "oscr-script-manifest/1", |
| "repository": "zenodo:20537455", |
| "url": "10.5281/zenodo.20537455", |
| "host": "zenodo.org", |
| "commit": "", |
| "license": "CC-BY-4.0", |
| "license_confirmed_by": "license of the archive's record", |
| "redistribution": "yes", |
| "files": [ |
| { |
| "path": "source code.zip/DMC_program/run.sh", |
| "sha256": "7320c37a00c86f08b6fa7f0af70ab6374ea938fdfe4d2ba5be14b5843c040669", |
| "language": "Shell", |
| "lines": 6, |
| "truncated": false, |
| "block": 8, |
| "row": 6529 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/dmc_parallel_main.f90", |
| "sha256": "e87a1b019d8ed3a5e58f6d72633317c66b4b9f4967b274fd2bc9a11fa38796df", |
| "language": "Fortran", |
| "lines": 417, |
| "truncated": false, |
| "block": 5, |
| "row": 10147 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pes/cross_product.f90", |
| "sha256": "bc0df1fd9a7cc80b6fbd85a66e20e13d77ec98c4fa150b1652b87fa3e6bda72e", |
| "language": "Fortran", |
| "lines": 14, |
| "truncated": false, |
| "block": 5, |
| "row": 10112 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pes/ff_C3H8.f90", |
| "sha256": "ff8e9c4341404dc9aef944e38a29b3aa2f12d6d29a3d919c2fed743ecababa74", |
| "language": "Fortran", |
| "lines": 247, |
| "truncated": false, |
| "block": 5, |
| "row": 10142 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pes/fi_C3H8.f90", |
| "sha256": "6e35a067a7053989b94cd46c3db3b433ec3a3a0a0442a4098282c66e4c5befc4", |
| "language": "Fortran", |
| "lines": 2300, |
| "truncated": true, |
| "block": 5, |
| "row": 10161 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pes/pes_C3H8.f90", |
| "sha256": "febdbd3f5c0a2fcde5556b315acd41f97a7005a6501ce5bfb4dce16813af6a98", |
| "language": "Fortran", |
| "lines": 177, |
| "truncated": false, |
| "block": 5, |
| "row": 10135 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pesModule.f90", |
| "sha256": "f1e0393bb5095933425aedcdcffc3d264b4d5c680cc096691cca46849d3f7daa", |
| "language": "Fortran", |
| "lines": 7, |
| "truncated": false, |
| "block": 5, |
| "row": 10111 |
| }, |
| { |
| "path": "source code.zip/DMC_program/src/pes_interface.f90", |
| "sha256": "ffef600a439587cd2fe0152a7d2039e6a91199f5c652b53c17b978934bf419cd", |
| "language": "Fortran", |
| "lines": 40, |
| "truncated": false, |
| "block": 5, |
| "row": 10123 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/MLP.py", |
| "sha256": "b83453a19e1b673588d03c8da0a9bac918c856e5e6aef07e554164ebdadbfff8", |
| "language": "Python", |
| "lines": 41, |
| "truncated": false, |
| "block": 6, |
| "row": 27741 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/dataTools.py", |
| "sha256": "176af056fe37f42416ee3b5b14e5b8573a8d0cc392397356af80344987c6a44f", |
| "language": "Python", |
| "lines": 132, |
| "truncated": false, |
| "block": 6, |
| "row": 40756 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/fittinglm.py", |
| "sha256": "e117252a678b6696aac8bd860a9bd1089c67d14ce322c655391a6d3389861fef", |
| "language": "Python", |
| "lines": 231, |
| "truncated": false, |
| "block": 7, |
| "row": 2921 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/preTrain.py", |
| "sha256": "69898a383515cefda18757ac8086b8de3d9abbe38cc85c4c8bbb6395c675ff75", |
| "language": "Python", |
| "lines": 191, |
| "truncated": false, |
| "block": 7, |
| "row": 448 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/train.py", |
| "sha256": "35a2f8cf8c630ccac7aa7770c225dbd7bcd59b4efc135fed0f66c8c7cc7c8eeb", |
| "language": "Python", |
| "lines": 392, |
| "truncated": false, |
| "block": 7, |
| "row": 7514 |
| }, |
| { |
| "path": "source code.zip/pertraining and training code/trainlm.py", |
| "sha256": "1cb6a7f3fc1d16b9d3a0ec7c6ee950f130262bea26ce358cbf68cc5c12d046ee", |
| "language": "Python", |
| "lines": 224, |
| "truncated": false, |
| "block": 7, |
| "row": 3005 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/energy.py", |
| "sha256": "d6c6c7eaec3f1737b11395abc1d10ca2a82f30a5bd492041387ec3b1fcd71373", |
| "language": "Python", |
| "lines": 132, |
| "truncated": false, |
| "block": 6, |
| "row": 41838 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/mc_sampling.py", |
| "sha256": "e8161cef1bec10a5df329ee1ec7a3b53fa41d8d72c25e7e1a385de0c53aa8904", |
| "language": "Python", |
| "lines": 133, |
| "truncated": false, |
| "block": 6, |
| "row": 38896 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/methane/PES/src/callschwenke.f90", |
| "sha256": "d280aa909680353c5c53ac73df47e5102ef7474a0dddafb9ded654d254d53cff", |
| "language": "Fortran", |
| "lines": 221, |
| "truncated": false, |
| "block": 5, |
| "row": 10137 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/methane/PES/src/ch4pes.f90", |
| "sha256": "2dbcae3dcc8e14aaedb4fbcecd9b51106f34b6acfc5e396fce5f5b73944184fc", |
| "language": "Fortran", |
| "lines": 45, |
| "truncated": false, |
| "block": 5, |
| "row": 10122 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/nnpsi.py", |
| "sha256": "14587e842dd1a9c693639e02a57ad6f2b43d1f42b2b6a5a5c7f06f1728374615", |
| "language": "Python", |
| "lines": 130, |
| "truncated": false, |
| "block": 6, |
| "row": 39563 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/propane/PES/src/cross_product.f90", |
| "sha256": "bc0df1fd9a7cc80b6fbd85a66e20e13d77ec98c4fa150b1652b87fa3e6bda72e", |
| "language": "Fortran", |
| "lines": 14, |
| "truncated": false, |
| "block": 5, |
| "row": 10112 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/propane/PES/src/ff_C3H8.f90", |
| "sha256": "ff8e9c4341404dc9aef944e38a29b3aa2f12d6d29a3d919c2fed743ecababa74", |
| "language": "Fortran", |
| "lines": 247, |
| "truncated": false, |
| "block": 5, |
| "row": 10142 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/propane/PES/src/fi_C3H8.f90", |
| "sha256": "6e35a067a7053989b94cd46c3db3b433ec3a3a0a0442a4098282c66e4c5befc4", |
| "language": "Fortran", |
| "lines": 2300, |
| "truncated": true, |
| "block": 5, |
| "row": 10161 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/propane/PES/src/pes_C3H8.f90", |
| "sha256": "febdbd3f5c0a2fcde5556b315acd41f97a7005a6501ce5bfb4dce16813af6a98", |
| "language": "Fortran", |
| "lines": 177, |
| "truncated": false, |
| "block": 5, |
| "row": 10135 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/propane/PES/src/pes_tot.f90", |
| "sha256": "ea8b174bacc989c050e84ccfb1669f338ac967cbb49ee4edecf46e5c8a770c0e", |
| "language": "Fortran", |
| "lines": 34, |
| "truncated": false, |
| "block": 5, |
| "row": 10119 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/run-mc_methane.sh", |
| "sha256": "a47d4790661f6c9b8902019854ae8e52af13573d0918e05c18db36a64ed03855", |
| "language": "Shell", |
| "lines": 10, |
| "truncated": false, |
| "block": 8, |
| "row": 6711 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/run-mc_propane.sh", |
| "sha256": "c12317a93ad2742ce2f618f5893ce76dbd3202a777275524d9da23e3a369efff", |
| "language": "Shell", |
| "lines": 10, |
| "truncated": false, |
| "block": 8, |
| "row": 6726 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/run-methane.sh", |
| "sha256": "c60c4ec0bcb444b2dd7c5e6ff926f1b9e93245ba9aa7d416d976b167979ae312", |
| "language": "Shell", |
| "lines": 8, |
| "truncated": false, |
| "block": 8, |
| "row": 6617 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/run-propane.sh", |
| "sha256": "e9a9c66483bd4b47373e7475505221498505822b1762bbc741df3563ac149928", |
| "language": "Shell", |
| "lines": 8, |
| "truncated": false, |
| "block": 8, |
| "row": 6629 |
| }, |
| { |
| "path": "source code.zip/sampling and energy-evaluation code/wf_local_energy_on_nnpsi.py", |
| "sha256": "ec231b2421c5079d520f38ae733137aa9960b125d2579cc38bf818b620ae21d6", |
| "language": "Python", |
| "lines": 77, |
| "truncated": false, |
| "block": 6, |
| "row": 33057 |
| } |
| ] |
| } |
